REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ha1_1_B DATA FIRST_RESID 4 DATA SEQUENCE APFYRDTWVE VDLDAIYNNV THIKEFIPSD VEIFAVVXGN AYGHDYVPVA DATA SEQUENCE KIALEAGATR LAVAFLDEAL VLRRAGITAP ILVLGPSPPR DINVAAENDV DATA SEQUENCE ALTVFQKEWV DEAIKLWDGS STMKYHINFD SGMGRIGIRE RKELKGFLKS DATA SEQUENCE LEGAPFLELE GVYTHFATAD EVETSYFDKQ YNTFLEQLSW LKEFGVDPKF DATA SEQUENCE VHTANSAATL RFQGITFNAV RIGIAMYGLS PSVEIRPFLP FKLEPALSLH DATA SEQUENCE TKVAHIKQVI KGDGISYNVT YRTKTEEWIA TVAIGYADGW LRRLQGFEVL DATA SEQUENCE VNGKRVPIVG RVTMDQFMIH LPCEVPLGTK VTLIGRQGDE YISATEVAEY DATA SEQUENCE SGTINYEIIT TISFRVPRIF IRNGKVVEVI NYLNDI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.591 177.584 0.011 0.000 1.274 4 A CA 0.000 52.053 52.037 0.026 0.000 0.836 4 A CB 0.000 19.028 19.000 0.047 0.000 0.831 5 P HA 0.822 nan 4.420 nan 0.000 0.286 5 P C -1.005 176.127 177.300 -0.280 0.000 1.261 5 P CA -0.237 62.698 63.100 -0.274 0.000 0.821 5 P CB 0.719 32.232 31.700 -0.311 0.000 1.013 6 F N -0.809 118.748 119.950 -0.655 0.000 2.619 6 F HA 0.515 5.059 4.527 0.027 0.000 0.308 6 F C -1.020 174.401 175.800 -0.632 0.000 1.097 6 F CA -1.060 56.605 58.000 -0.558 0.000 0.953 6 F CB 1.000 39.853 39.000 -0.245 0.000 1.287 6 F HN 0.084 nan 8.300 nan 0.000 0.446 7 Y N 1.051 121.391 120.300 0.067 0.000 2.682 7 Y HA 0.455 5.020 4.550 0.026 0.000 0.251 7 Y C 0.288 176.210 175.900 0.038 0.000 1.172 7 Y CA -0.589 57.492 58.100 -0.033 0.000 1.186 7 Y CB 0.495 38.942 38.460 -0.022 0.000 1.216 7 Y HN 0.669 nan 8.280 nan 0.000 0.540 8 R N 0.174 120.820 120.500 0.243 0.000 2.686 8 R HA 0.313 4.670 4.340 0.028 0.000 0.283 8 R C -1.263 175.235 176.300 0.330 0.000 0.978 8 R CA -0.568 55.663 56.100 0.218 0.000 0.897 8 R CB 1.094 31.502 30.300 0.179 0.000 1.192 8 R HN -0.049 nan 8.270 nan 0.000 0.457 9 D N 2.939 123.505 120.400 0.277 0.000 2.994 9 D HA 0.146 4.803 4.640 0.028 0.000 0.240 9 D C -0.880 175.762 176.300 0.569 0.000 1.195 9 D CA 0.457 54.725 54.000 0.447 0.000 0.957 9 D CB 0.857 41.846 40.800 0.315 0.000 1.105 9 D HN 0.353 nan 8.370 nan 0.000 0.477 10 T N 0.864 115.732 114.554 0.523 0.000 2.881 10 T HA 0.567 4.933 4.350 0.028 0.000 0.290 10 T C -0.775 174.114 174.700 0.314 0.000 1.000 10 T CA -0.855 61.392 62.100 0.244 0.000 0.978 10 T CB 1.322 70.208 68.868 0.030 0.000 0.997 10 T HN 0.329 nan 8.240 nan 0.000 0.443 11 W N 1.050 122.262 121.300 -0.147 0.000 3.146 11 W HA 0.744 5.419 4.660 0.025 0.000 0.319 11 W C -2.140 174.263 176.519 -0.195 0.000 1.258 11 W CA -1.235 55.952 57.345 -0.262 0.000 1.189 11 W CB 0.490 29.715 29.460 -0.393 0.000 1.412 11 W HN 0.391 nan 8.180 nan 0.000 0.567 12 V N 2.301 122.158 119.914 -0.094 0.000 2.465 12 V HA 0.226 4.363 4.120 0.028 0.000 0.279 12 V C -0.125 175.934 176.094 -0.058 0.000 1.045 12 V CA -0.468 61.728 62.300 -0.172 0.000 0.938 12 V CB 1.192 32.890 31.823 -0.209 0.000 0.986 12 V HN 0.608 nan 8.190 nan 0.000 0.467 13 E N 3.086 123.267 120.200 -0.032 0.000 2.146 13 E HA 0.433 4.800 4.350 0.028 0.000 0.282 13 E C -1.207 175.340 176.600 -0.088 0.000 0.989 13 E CA -0.393 56.020 56.400 0.022 0.000 0.799 13 E CB 1.870 31.694 29.700 0.205 0.000 1.088 13 E HN 0.481 nan 8.360 nan 0.000 0.397 14 V N 3.912 123.703 119.914 -0.205 0.000 2.328 14 V HA 0.068 4.205 4.120 0.028 0.000 0.278 14 V C -0.221 175.917 176.094 0.073 0.000 1.021 14 V CA -0.739 61.518 62.300 -0.072 0.000 0.838 14 V CB 1.322 33.050 31.823 -0.158 0.000 0.999 14 V HN 0.607 nan 8.190 nan 0.000 0.447 15 D N 4.448 124.932 120.400 0.139 0.000 2.393 15 D HA 0.236 4.893 4.640 0.028 0.000 0.232 15 D C 1.039 177.445 176.300 0.177 0.000 1.192 15 D CA -0.075 54.012 54.000 0.145 0.000 0.882 15 D CB 1.045 41.921 40.800 0.126 0.000 1.038 15 D HN 0.438 nan 8.370 nan 0.000 0.499 16 L N 2.557 123.897 121.223 0.196 0.000 2.191 16 L HA -0.149 4.208 4.340 0.028 0.000 0.212 16 L C 1.464 178.419 176.870 0.143 0.000 1.103 16 L CA 0.751 55.705 54.840 0.190 0.000 0.769 16 L CB -0.141 42.029 42.059 0.186 0.000 0.908 16 L HN 0.345 nan 8.230 nan 0.000 0.438 17 D N 0.452 120.912 120.400 0.100 0.000 2.104 17 D HA -0.182 4.474 4.640 0.028 0.000 0.194 17 D C 2.272 178.642 176.300 0.118 0.000 0.994 17 D CA 1.574 55.619 54.000 0.075 0.000 0.830 17 D CB -0.087 40.738 40.800 0.040 0.000 0.959 17 D HN 0.318 nan 8.370 nan 0.000 0.452 18 A N 0.711 123.598 122.820 0.113 0.000 1.902 18 A HA -0.150 4.186 4.320 0.028 0.000 0.217 18 A C 2.383 180.022 177.584 0.091 0.000 1.181 18 A CA 0.993 53.094 52.037 0.107 0.000 0.623 18 A CB -0.684 18.386 19.000 0.116 0.000 0.818 18 A HN 0.200 nan 8.150 nan 0.000 0.443 19 I N -2.169 118.457 120.570 0.093 0.000 2.142 19 I HA -0.260 3.927 4.170 0.028 0.000 0.240 19 I C 2.499 178.625 176.117 0.015 0.000 1.078 19 I CA 1.929 63.242 61.300 0.022 0.000 1.343 19 I CB -0.666 37.353 38.000 0.033 0.000 1.046 19 I HN 0.511 nan 8.210 nan 0.000 0.405 20 Y N 2.667 122.939 120.300 -0.046 0.000 2.151 20 Y HA -0.323 4.243 4.550 0.027 0.000 0.284 20 Y C 2.440 178.263 175.900 -0.129 0.000 1.166 20 Y CA 1.962 60.019 58.100 -0.072 0.000 1.163 20 Y CB -0.371 38.060 38.460 -0.048 0.000 0.974 20 Y HN 0.227 nan 8.280 nan 0.000 0.511 21 N N 0.376 119.134 118.700 0.096 0.000 2.142 21 N HA -0.181 4.575 4.740 0.028 0.000 0.186 21 N C 1.391 176.759 175.510 -0.238 0.000 1.023 21 N CA 1.467 54.443 53.050 -0.124 0.000 0.852 21 N CB -0.668 37.828 38.487 0.015 0.000 0.998 21 N HN 0.449 nan 8.380 nan 0.000 0.424 22 N N 0.617 119.296 118.700 -0.035 0.000 2.120 22 N HA -0.082 4.675 4.740 0.028 0.000 0.188 22 N C 1.827 177.311 175.510 -0.043 0.000 1.024 22 N CA 0.634 53.714 53.050 0.050 0.000 0.852 22 N CB -0.494 38.018 38.487 0.041 0.000 1.003 22 N HN 0.061 nan 8.380 nan 0.000 0.424 23 V N 1.131 120.953 119.914 -0.153 0.000 2.379 23 V HA -0.155 3.981 4.120 0.028 0.000 0.245 23 V C 2.209 178.163 176.094 -0.233 0.000 1.044 23 V CA 1.614 63.807 62.300 -0.178 0.000 1.036 23 V CB -0.887 30.798 31.823 -0.231 0.000 0.664 23 V HN 0.322 nan 8.190 nan 0.000 0.453 24 T N -0.889 113.435 114.554 -0.383 0.000 2.684 24 T HA -0.245 4.122 4.350 0.028 0.000 0.267 24 T C 1.702 176.224 174.700 -0.297 0.000 1.036 24 T CA 2.164 64.027 62.100 -0.396 0.000 1.148 24 T CB -0.370 68.206 68.868 -0.487 0.000 0.863 24 T HN 0.664 nan 8.240 nan 0.000 0.436 25 H N 0.179 119.096 119.070 -0.254 0.000 2.357 25 H HA 0.096 4.669 4.556 0.028 0.000 0.301 25 H C 2.236 177.331 175.328 -0.389 0.000 1.082 25 H CA 1.032 56.783 56.048 -0.495 0.000 1.342 25 H CB -0.183 29.022 29.762 -0.929 0.000 1.389 25 H HN 0.256 nan 8.280 nan 0.000 0.511 26 I N 1.036 121.612 120.570 0.010 0.000 2.163 26 I HA -0.288 3.899 4.170 0.028 0.000 0.243 26 I C 2.853 179.070 176.117 0.167 0.000 1.085 26 I CA 1.649 63.082 61.300 0.223 0.000 1.347 26 I CB -0.372 37.754 38.000 0.211 0.000 1.044 26 I HN 0.346 nan 8.210 nan 0.000 0.408 27 K N 0.885 121.310 120.400 0.041 0.000 2.097 27 K HA -0.201 4.135 4.320 0.028 0.000 0.206 27 K C 1.803 178.419 176.600 0.028 0.000 1.049 27 K CA 1.895 58.194 56.287 0.019 0.000 0.933 27 K CB -1.097 31.373 32.500 -0.051 0.000 0.717 27 K HN 0.555 nan 8.250 nan 0.000 0.442 28 E N -1.243 118.966 120.200 0.015 0.000 2.208 28 E HA -0.024 4.342 4.350 0.028 0.000 0.193 28 E C 1.896 178.548 176.600 0.086 0.000 0.988 28 E CA 0.914 57.329 56.400 0.026 0.000 0.828 28 E CB -0.189 29.514 29.700 0.004 0.000 0.763 28 E HN 0.603 nan 8.360 nan 0.000 0.478 29 F N 2.389 122.334 119.950 -0.008 0.000 2.163 29 F HA 0.039 4.582 4.527 0.028 0.000 0.297 29 F C 1.250 177.092 175.800 0.070 0.000 1.094 29 F CA 0.319 58.357 58.000 0.062 0.000 1.290 29 F CB 0.104 39.226 39.000 0.203 0.000 1.017 29 F HN -0.179 nan 8.300 nan 0.000 0.483 30 I N -0.321 120.244 120.570 -0.009 0.000 3.021 30 I HA 0.337 4.523 4.170 0.028 0.000 0.303 30 I C -2.277 173.788 176.117 -0.085 0.000 1.044 30 I CA -2.070 59.172 61.300 -0.098 0.000 1.266 30 I CB -0.316 37.725 38.000 0.069 0.000 1.447 30 I HN -0.156 nan 8.210 nan 0.000 0.593 31 P HA 0.050 nan 4.420 nan 0.000 0.268 31 P C 0.417 177.711 177.300 -0.010 0.000 1.208 31 P CA -0.108 62.965 63.100 -0.045 0.000 0.777 31 P CB 0.704 32.384 31.700 -0.034 0.000 0.875 32 S N -0.049 115.645 115.700 -0.009 0.000 2.522 32 S HA -0.106 4.381 4.470 0.028 0.000 0.227 32 S C 0.884 175.493 174.600 0.014 0.000 0.986 32 S CA 0.744 58.945 58.200 0.001 0.000 0.929 32 S CB -0.664 62.534 63.200 -0.004 0.000 0.769 32 S HN 0.548 nan 8.310 nan 0.000 0.529 33 D N 0.935 121.348 120.400 0.022 0.000 2.358 33 D HA 0.174 4.831 4.640 0.028 0.000 0.224 33 D C -0.116 176.223 176.300 0.064 0.000 1.123 33 D CA -0.349 53.675 54.000 0.040 0.000 0.833 33 D CB -0.127 40.696 40.800 0.039 0.000 0.946 33 D HN 0.267 nan 8.370 nan 0.000 0.505 34 V N 0.926 120.878 119.914 0.062 0.000 2.398 34 V HA 0.223 4.360 4.120 0.028 0.000 0.286 34 V C 0.465 176.615 176.094 0.095 0.000 1.026 34 V CA -0.816 61.538 62.300 0.091 0.000 0.868 34 V CB 1.667 33.542 31.823 0.087 0.000 0.982 34 V HN 0.035 nan 8.190 nan 0.000 0.443 35 E N 3.855 124.131 120.200 0.126 0.000 2.342 35 E HA 0.554 4.921 4.350 0.028 0.000 0.257 35 E C -0.931 175.727 176.600 0.097 0.000 1.150 35 E CA -0.532 55.922 56.400 0.090 0.000 0.926 35 E CB 1.667 31.426 29.700 0.098 0.000 1.074 35 E HN 0.495 nan 8.360 nan 0.000 0.449 36 I N 1.721 122.314 120.570 0.038 0.000 2.436 36 I HA 0.240 4.426 4.170 0.028 0.000 0.289 36 I C -0.855 175.284 176.117 0.036 0.000 1.010 36 I CA -0.604 60.749 61.300 0.087 0.000 1.098 36 I CB 1.010 39.038 38.000 0.047 0.000 1.266 36 I HN 0.325 nan 8.210 nan 0.000 0.434 37 F N 4.516 124.478 119.950 0.020 0.000 2.420 37 F HA 0.464 5.007 4.527 0.026 0.000 0.352 37 F C 0.877 176.667 175.800 -0.018 0.000 1.108 37 F CA -0.458 57.536 58.000 -0.010 0.000 1.162 37 F CB 1.133 40.111 39.000 -0.037 0.000 1.118 37 F HN 0.450 nan 8.300 nan 0.000 0.510 38 A N 4.008 126.910 122.820 0.137 0.000 2.309 38 A HA 0.537 4.873 4.320 0.028 0.000 0.290 38 A C -0.541 177.101 177.584 0.097 0.000 1.206 38 A CA -0.552 51.516 52.037 0.052 0.000 0.850 38 A CB 0.095 19.092 19.000 -0.006 0.000 1.118 38 A HN 0.557 nan 8.150 nan 0.000 0.523 39 V N 5.375 125.330 119.914 0.069 0.000 2.353 39 V HA 0.354 4.490 4.120 0.028 0.000 0.264 39 V C 0.562 176.784 176.094 0.213 0.000 1.049 39 V CA -0.175 62.212 62.300 0.144 0.000 0.896 39 V CB 0.298 32.223 31.823 0.170 0.000 1.025 39 V HN 0.793 nan 8.190 nan 0.000 0.475 43 N N 0.265 118.639 118.700 -0.544 0.000 2.738 43 N HA -0.032 4.725 4.740 0.028 0.000 0.249 43 N C 0.937 176.149 175.510 -0.497 0.000 1.047 43 N CA 1.849 54.210 53.050 -1.148 0.000 0.707 43 N CB -1.169 37.077 38.487 -0.401 0.000 0.937 43 N HN 2.106 nan 8.380 nan 0.000 0.545 44 A N 0.630 123.293 122.820 -0.262 0.000 2.312 44 A HA -0.208 4.129 4.320 0.028 0.000 0.286 44 A C 0.645 178.257 177.584 0.046 0.000 1.425 44 A CA 1.293 53.407 52.037 0.129 0.000 0.748 44 A CB -2.245 16.894 19.000 0.231 0.000 1.126 44 A HN 1.280 nan 8.150 nan 0.000 0.368 45 Y N -2.616 117.537 120.300 -0.244 0.000 3.225 45 Y HA -0.168 4.399 4.550 0.027 0.000 0.211 45 Y C 1.961 177.783 175.900 -0.130 0.000 1.223 45 Y CA 1.925 59.849 58.100 -0.293 0.000 1.284 45 Y CB -1.743 36.258 38.460 -0.766 0.000 1.367 45 Y HN 2.387 nan 8.280 nan 0.000 0.566 46 G N -1.900 106.922 108.800 0.036 0.000 2.176 46 G HA2 -0.395 3.581 3.960 0.028 0.000 0.253 46 G HA3 -0.395 3.581 3.960 0.028 0.000 0.253 46 G C 0.575 175.460 174.900 -0.025 0.000 0.979 46 G CA 0.535 45.631 45.100 -0.007 0.000 0.641 46 G HN 0.612 nan 8.290 nan 0.000 0.530 47 H N 0.629 119.681 119.070 -0.030 0.000 2.592 47 H HA 0.439 5.011 4.556 0.026 0.000 0.265 47 H C 0.128 175.588 175.328 0.219 0.000 0.955 47 H CA 0.464 56.560 56.048 0.081 0.000 1.175 47 H CB 0.573 30.436 29.762 0.167 0.000 1.433 47 H HN 0.423 nan 8.280 nan 0.000 0.537 48 D N -2.195 118.359 120.400 0.257 0.000 8.574 48 D HA -0.155 4.502 4.640 0.028 0.000 0.257 48 D C -0.009 176.431 176.300 0.234 0.000 2.384 48 D CA -0.017 54.149 54.000 0.276 0.000 2.283 48 D CB -1.079 39.977 40.800 0.425 0.000 0.875 48 D HN 0.040 nan 8.370 nan 0.000 0.573 49 Y N 0.892 121.360 120.300 0.279 0.000 2.030 49 Y HA -0.286 4.284 4.550 0.033 0.000 0.272 49 Y C 2.453 178.437 175.900 0.141 0.000 1.185 49 Y CA 1.933 60.147 58.100 0.189 0.000 1.120 49 Y CB -0.490 38.054 38.460 0.140 0.000 0.955 49 Y HN 0.480 nan 8.280 nan 0.000 0.495 50 V N -0.096 119.990 119.914 0.287 0.000 2.302 50 V HA -0.131 4.005 4.120 0.028 0.000 0.243 50 V C -0.580 175.538 176.094 0.040 0.000 1.036 50 V CA 1.678 64.062 62.300 0.140 0.000 1.020 50 V CB -1.651 30.233 31.823 0.102 0.000 0.657 50 V HN 0.266 nan 8.190 nan 0.000 0.453 51 P HA -0.051 nan 4.420 nan 0.000 0.221 51 P C 1.819 179.128 177.300 0.015 0.000 1.150 51 P CA 1.024 64.028 63.100 -0.160 0.000 0.800 51 P CB -0.040 31.276 31.700 -0.639 0.000 0.787 52 V N 0.495 120.484 119.914 0.124 0.000 2.307 52 V HA -0.213 3.924 4.120 0.028 0.000 0.245 52 V C 2.586 178.729 176.094 0.082 0.000 1.045 52 V CA 2.094 64.482 62.300 0.147 0.000 1.024 52 V CB -1.724 30.244 31.823 0.242 0.000 0.651 52 V HN 0.097 nan 8.190 nan 0.000 0.449 53 A N 0.093 122.972 122.820 0.098 0.000 1.873 53 A HA -0.314 4.023 4.320 0.028 0.000 0.218 53 A C 2.286 179.892 177.584 0.037 0.000 1.193 53 A CA 2.445 54.524 52.037 0.069 0.000 0.629 53 A CB -0.561 18.493 19.000 0.090 0.000 0.826 53 A HN 0.549 nan 8.150 nan 0.000 0.447 54 K N -0.809 119.611 120.400 0.033 0.000 2.009 54 K HA -0.118 4.219 4.320 0.028 0.000 0.210 54 K C 1.840 178.460 176.600 0.034 0.000 1.049 54 K CA 1.517 57.816 56.287 0.021 0.000 0.929 54 K CB -0.346 32.156 32.500 0.003 0.000 0.714 54 K HN 0.409 nan 8.250 nan 0.000 0.440 55 I N 1.066 121.666 120.570 0.050 0.000 2.315 55 I HA -0.169 4.018 4.170 0.028 0.000 0.248 55 I C 2.460 178.612 176.117 0.058 0.000 1.117 55 I CA 1.025 62.383 61.300 0.097 0.000 1.404 55 I CB -1.466 36.612 38.000 0.130 0.000 1.071 55 I HN 0.104 nan 8.210 nan 0.000 0.419 56 A N 1.146 123.964 122.820 -0.003 0.000 1.908 56 A HA -0.170 4.166 4.320 0.028 0.000 0.218 56 A C 2.404 179.944 177.584 -0.075 0.000 1.181 56 A CA 1.389 53.383 52.037 -0.071 0.000 0.627 56 A CB -0.833 18.121 19.000 -0.075 0.000 0.818 56 A HN 0.395 nan 8.150 nan 0.000 0.445 57 L N -0.870 120.333 121.223 -0.034 0.000 2.046 57 L HA -0.192 4.165 4.340 0.028 0.000 0.208 57 L C 2.593 179.448 176.870 -0.026 0.000 1.077 57 L CA 1.576 56.395 54.840 -0.034 0.000 0.747 57 L CB -0.649 41.400 42.059 -0.017 0.000 0.896 57 L HN 0.451 nan 8.230 nan 0.000 0.432 58 E N 0.201 120.412 120.200 0.018 0.000 2.160 58 E HA -0.219 4.147 4.350 0.028 0.000 0.195 58 E C 2.085 178.708 176.600 0.039 0.000 0.991 58 E CA 1.164 57.613 56.400 0.081 0.000 0.810 58 E CB -0.090 29.720 29.700 0.182 0.000 0.742 58 E HN 0.504 nan 8.360 nan 0.000 0.466 59 A N -0.290 122.431 122.820 -0.166 0.000 2.208 59 A HA 0.196 4.532 4.320 0.028 0.000 0.209 59 A C 1.678 179.056 177.584 -0.344 0.000 1.161 59 A CA 1.046 52.724 52.037 -0.598 0.000 0.782 59 A CB 0.023 18.516 19.000 -0.845 0.000 0.816 59 A HN 0.366 nan 8.150 nan 0.000 0.477 60 G N -2.243 106.452 108.800 -0.176 0.000 2.211 60 G HA2 0.159 4.136 3.960 0.028 0.000 0.201 60 G HA3 0.159 4.136 3.960 0.028 0.000 0.201 60 G C 0.496 175.339 174.900 -0.095 0.000 0.997 60 G CA 0.070 45.098 45.100 -0.119 0.000 0.652 60 G HN 1.527 nan 8.290 nan 0.000 0.500 61 A N 0.531 123.290 122.820 -0.102 0.000 2.555 61 A HA 0.548 4.885 4.320 0.028 0.000 0.233 61 A C 1.522 179.057 177.584 -0.082 0.000 1.060 61 A CA 1.890 53.880 52.037 -0.077 0.000 0.759 61 A CB 0.210 19.169 19.000 -0.069 0.000 0.995 61 A HN 1.422 nan 8.150 nan 0.000 0.506 62 T N -0.584 113.905 114.554 -0.107 0.000 3.003 62 T HA 0.360 4.727 4.350 0.028 0.000 0.261 62 T C 0.628 175.221 174.700 -0.179 0.000 1.003 62 T CA 0.001 62.025 62.100 -0.127 0.000 0.917 62 T CB 0.115 68.906 68.868 -0.127 0.000 1.084 62 T HN 0.702 nan 8.240 nan 0.000 0.522 63 R N -0.087 120.275 120.500 -0.230 0.000 2.764 63 R HA 0.776 5.133 4.340 0.028 0.000 0.270 63 R C -1.765 174.471 176.300 -0.107 0.000 1.014 63 R CA -0.858 55.064 56.100 -0.297 0.000 0.904 63 R CB 1.885 31.714 30.300 -0.785 0.000 1.236 63 R HN 0.084 nan 8.270 nan 0.000 0.466 64 L N 0.467 121.705 121.223 0.025 0.000 2.371 64 L HA 0.901 5.258 4.340 0.028 0.000 0.262 64 L C -0.850 176.162 176.870 0.237 0.000 1.006 64 L CA -1.021 53.900 54.840 0.134 0.000 0.818 64 L CB 2.275 44.380 42.059 0.076 0.000 1.354 64 L HN 0.737 nan 8.230 nan 0.000 0.415 65 A N 1.384 124.319 122.820 0.190 0.000 2.455 65 A HA 0.876 5.213 4.320 0.028 0.000 0.300 65 A C -0.997 176.643 177.584 0.094 0.000 1.040 65 A CA -0.568 51.532 52.037 0.105 0.000 0.697 65 A CB 1.998 20.991 19.000 -0.012 0.000 1.265 65 A HN 0.609 nan 8.150 nan 0.000 0.407 66 V N -1.322 118.626 119.914 0.056 0.000 3.141 66 V HA 0.910 5.046 4.120 0.028 0.000 0.312 66 V C 0.773 176.892 176.094 0.041 0.000 1.157 66 V CA -0.011 62.324 62.300 0.059 0.000 1.041 66 V CB 1.278 33.099 31.823 -0.003 0.000 1.071 66 V HN 1.680 nan 8.190 nan 0.000 0.441 67 A N 1.352 124.203 122.820 0.052 0.000 1.903 67 A HA 0.571 4.907 4.320 0.028 0.000 0.213 67 A C 0.671 178.405 177.584 0.249 0.000 1.185 67 A CA 1.685 53.813 52.037 0.151 0.000 0.628 67 A CB -0.416 18.743 19.000 0.265 0.000 0.830 67 A HN 1.656 nan 8.150 nan 0.000 0.446 68 F N -5.548 114.441 119.950 0.064 0.000 2.662 68 F HA 0.596 5.123 4.527 0.001 0.000 0.312 68 F C 0.172 176.000 175.800 0.047 0.000 1.113 68 F CA -1.227 56.808 58.000 0.059 0.000 0.951 68 F CB 0.571 39.605 39.000 0.056 0.000 1.344 68 F HN -0.090 nan 8.300 nan 0.000 0.462 69 L N 1.617 122.983 121.223 0.238 0.000 2.043 69 L HA -0.109 4.247 4.340 0.028 0.000 0.212 69 L C 1.421 178.286 176.870 -0.008 0.000 1.075 69 L CA 2.349 57.254 54.840 0.109 0.000 0.752 69 L CB -1.094 41.062 42.059 0.162 0.000 0.891 69 L HN 0.811 nan 8.230 nan 0.000 0.432 70 D N -0.706 119.717 120.400 0.039 0.000 2.149 70 D HA -0.209 4.448 4.640 0.028 0.000 0.198 70 D C 2.010 178.127 176.300 -0.306 0.000 0.990 70 D CA 1.556 55.525 54.000 -0.052 0.000 0.839 70 D CB -0.106 40.778 40.800 0.139 0.000 0.948 70 D HN 0.539 nan 8.370 nan 0.000 0.460 71 E N 0.268 120.111 120.200 -0.594 0.000 2.106 71 E HA -0.105 4.261 4.350 0.028 0.000 0.192 71 E C 2.151 178.500 176.600 -0.418 0.000 0.984 71 E CA 0.843 56.829 56.400 -0.689 0.000 0.806 71 E CB -0.086 29.210 29.700 -0.673 0.000 0.750 71 E HN 0.295 nan 8.360 nan 0.000 0.458 72 A N 1.174 123.850 122.820 -0.240 0.000 1.930 72 A HA -0.125 4.212 4.320 0.028 0.000 0.217 72 A C 2.146 179.672 177.584 -0.097 0.000 1.175 72 A CA 0.915 52.884 52.037 -0.114 0.000 0.627 72 A CB -0.474 18.501 19.000 -0.041 0.000 0.815 72 A HN 0.128 nan 8.150 nan 0.000 0.443 73 L N -0.599 120.562 121.223 -0.104 0.000 2.217 73 L HA -0.090 4.267 4.340 0.028 0.000 0.211 73 L C 2.369 179.189 176.870 -0.084 0.000 1.107 73 L CA 0.462 55.263 54.840 -0.064 0.000 0.783 73 L CB -0.600 41.439 42.059 -0.034 0.000 0.919 73 L HN 0.203 nan 8.230 nan 0.000 0.442 74 V N 0.644 120.460 119.914 -0.164 0.000 2.287 74 V HA -0.300 3.836 4.120 0.028 0.000 0.248 74 V C 2.450 178.498 176.094 -0.076 0.000 1.053 74 V CA 1.834 64.041 62.300 -0.156 0.000 1.027 74 V CB -0.433 31.180 31.823 -0.350 0.000 0.646 74 V HN 0.355 nan 8.190 nan 0.000 0.447 75 L N -0.875 120.300 121.223 -0.080 0.000 2.046 75 L HA -0.133 4.224 4.340 0.028 0.000 0.208 75 L C 2.840 179.708 176.870 -0.003 0.000 1.077 75 L CA 1.405 56.238 54.840 -0.012 0.000 0.747 75 L CB -0.735 41.325 42.059 0.003 0.000 0.896 75 L HN 0.188 nan 8.230 nan 0.000 0.432 76 R N 0.457 120.950 120.500 -0.012 0.000 2.081 76 R HA -0.095 4.262 4.340 0.028 0.000 0.235 76 R C 2.345 178.647 176.300 0.004 0.000 1.131 76 R CA 1.248 57.348 56.100 0.000 0.000 0.960 76 R CB -0.486 29.816 30.300 0.003 0.000 0.856 76 R HN 0.417 nan 8.270 nan 0.000 0.436 77 R N 0.118 120.619 120.500 0.001 0.000 2.148 77 R HA 0.018 4.374 4.340 0.028 0.000 0.227 77 R C 1.839 178.149 176.300 0.017 0.000 1.103 77 R CA 1.032 57.138 56.100 0.009 0.000 0.983 77 R CB -0.146 30.159 30.300 0.009 0.000 0.874 77 R HN 0.116 nan 8.270 nan 0.000 0.451 78 A N 0.243 123.074 122.820 0.018 0.000 2.235 78 A HA 0.177 4.514 4.320 0.028 0.000 0.208 78 A C 1.342 178.936 177.584 0.016 0.000 1.172 78 A CA 0.807 52.858 52.037 0.023 0.000 0.786 78 A CB -0.204 18.815 19.000 0.033 0.000 0.804 78 A HN 0.450 nan 8.150 nan 0.000 0.479 79 G N -1.025 107.783 108.800 0.013 0.000 2.141 79 G HA2 -0.222 3.755 3.960 0.028 0.000 0.242 79 G HA3 -0.222 3.755 3.960 0.028 0.000 0.242 79 G C 0.108 175.013 174.900 0.009 0.000 0.982 79 G CA 0.166 45.273 45.100 0.011 0.000 0.662 79 G HN 0.460 nan 8.290 nan 0.000 0.527 80 I N 1.640 122.216 120.570 0.010 0.000 2.556 80 I HA 0.332 4.519 4.170 0.028 0.000 0.284 80 I C 1.769 177.889 176.117 0.006 0.000 1.114 80 I CA 0.982 62.287 61.300 0.009 0.000 1.418 80 I CB 1.303 39.312 38.000 0.015 0.000 1.394 80 I HN 0.276 nan 8.210 nan 0.000 0.552 81 T N 1.842 116.396 114.554 0.001 0.000 3.040 81 T HA 0.384 4.751 4.350 0.028 0.000 0.266 81 T C 0.648 175.342 174.700 -0.011 0.000 1.005 81 T CA -0.204 61.895 62.100 -0.002 0.000 0.906 81 T CB 0.248 69.114 68.868 -0.002 0.000 1.082 81 T HN 0.565 nan 8.240 nan 0.000 0.531 82 A N 2.879 125.689 122.820 -0.017 0.000 2.466 82 A HA 0.526 4.862 4.320 0.028 0.000 0.238 82 A C -2.279 175.284 177.584 -0.035 0.000 1.074 82 A CA -1.009 51.006 52.037 -0.036 0.000 0.774 82 A CB -0.484 18.492 19.000 -0.041 0.000 1.015 82 A HN 0.269 nan 8.150 nan 0.000 0.498 83 P HA 0.239 nan 4.420 nan 0.000 0.266 83 P C -0.859 176.431 177.300 -0.018 0.000 1.195 83 P CA 0.676 63.745 63.100 -0.051 0.000 0.768 83 P CB 0.298 31.928 31.700 -0.116 0.000 0.838 84 I N 2.884 123.469 120.570 0.024 0.000 2.499 84 I HA 0.302 4.489 4.170 0.028 0.000 0.288 84 I C -0.642 175.513 176.117 0.063 0.000 1.048 84 I CA -1.000 60.331 61.300 0.051 0.000 1.062 84 I CB 1.859 39.881 38.000 0.037 0.000 1.238 84 I HN 0.127 nan 8.210 nan 0.000 0.426 85 L N 7.895 129.161 121.223 0.072 0.000 2.307 85 L HA 0.533 4.889 4.340 0.028 0.000 0.284 85 L C -0.576 176.284 176.870 -0.016 0.000 1.023 85 L CA -0.378 54.452 54.840 -0.016 0.000 0.810 85 L CB 1.737 43.697 42.059 -0.164 0.000 1.231 85 L HN 0.313 nan 8.230 nan 0.000 0.423 86 V N 7.261 127.182 119.914 0.012 0.000 2.427 86 V HA 0.106 4.243 4.120 0.028 0.000 0.268 86 V C 1.230 177.341 176.094 0.028 0.000 1.046 86 V CA 0.004 62.327 62.300 0.038 0.000 0.970 86 V CB 0.858 32.736 31.823 0.092 0.000 1.001 86 V HN 0.829 nan 8.190 nan 0.000 0.476 87 L N 4.014 125.240 121.223 0.005 0.000 2.307 87 L HA 0.261 4.618 4.340 0.028 0.000 0.211 87 L C 1.664 178.569 176.870 0.059 0.000 1.099 87 L CA 0.739 55.571 54.840 -0.013 0.000 0.816 87 L CB -0.184 41.814 42.059 -0.101 0.000 0.952 87 L HN 0.781 nan 8.230 nan 0.000 0.455 88 G N 0.227 109.077 108.800 0.083 0.000 2.580 88 G HA2 0.350 4.327 3.960 0.028 0.000 0.278 88 G HA3 0.350 4.327 3.960 0.028 0.000 0.278 88 G C -2.492 172.486 174.900 0.130 0.000 1.212 88 G CA -0.819 44.339 45.100 0.097 0.000 0.939 88 G HN -0.120 nan 8.290 nan 0.000 0.513 89 P HA 0.296 nan 4.420 nan 0.000 0.278 89 P C -0.763 176.654 177.300 0.195 0.000 1.238 89 P CA -0.212 63.016 63.100 0.214 0.000 0.794 89 P CB 1.569 33.413 31.700 0.240 0.000 0.955 90 S N 2.686 118.519 115.700 0.222 0.000 2.542 90 S HA 0.593 5.079 4.470 0.028 0.000 0.293 90 S C -2.576 172.282 174.600 0.430 0.000 1.089 90 S CA -1.317 57.053 58.200 0.283 0.000 0.961 90 S CB 1.597 64.979 63.200 0.302 0.000 1.062 90 S HN 0.428 nan 8.310 nan 0.000 0.483 91 P HA 0.282 nan 4.420 nan 0.000 0.274 91 P C -2.309 175.126 177.300 0.225 0.000 1.231 91 P CA -1.471 61.776 63.100 0.245 0.000 0.790 91 P CB 0.094 31.859 31.700 0.108 0.000 0.951 92 P HA -0.143 nan 4.420 nan 0.000 0.218 92 P C 1.470 178.588 177.300 -0.303 0.000 1.148 92 P CA 1.562 64.191 63.100 -0.785 0.000 0.822 92 P CB -0.227 30.950 31.700 -0.871 0.000 0.784 93 R N -0.163 120.259 120.500 -0.129 0.000 2.303 93 R HA -0.125 4.231 4.340 0.028 0.000 0.225 93 R C 0.720 177.036 176.300 0.027 0.000 1.114 93 R CA 1.493 57.563 56.100 -0.050 0.000 1.007 93 R CB -1.133 29.152 30.300 -0.026 0.000 0.861 93 R HN 0.094 nan 8.270 nan 0.000 0.471 94 D N 1.330 121.789 120.400 0.099 0.000 2.348 94 D HA -0.014 4.643 4.640 0.028 0.000 0.216 94 D C 2.197 178.620 176.300 0.204 0.000 0.970 94 D CA 1.127 55.232 54.000 0.175 0.000 0.889 94 D CB -0.032 40.924 40.800 0.259 0.000 0.912 94 D HN 0.405 nan 8.370 nan 0.000 0.524 95 I N 1.099 121.779 120.570 0.183 0.000 2.087 95 I HA -0.342 3.844 4.170 0.028 0.000 0.240 95 I C 2.120 178.379 176.117 0.236 0.000 1.054 95 I CA 2.022 63.480 61.300 0.263 0.000 1.311 95 I CB -1.071 37.036 38.000 0.179 0.000 1.024 95 I HN 0.095 nan 8.210 nan 0.000 0.402 96 N N 0.693 119.486 118.700 0.156 0.000 2.216 96 N HA -0.082 4.674 4.740 0.028 0.000 0.183 96 N C 1.967 177.544 175.510 0.112 0.000 1.017 96 N CA 1.711 54.838 53.050 0.129 0.000 0.861 96 N CB -0.364 38.152 38.487 0.049 0.000 0.986 96 N HN 0.547 nan 8.380 nan 0.000 0.428 97 V N 2.031 122.005 119.914 0.100 0.000 2.343 97 V HA -0.199 3.938 4.120 0.028 0.000 0.247 97 V C 2.572 178.733 176.094 0.112 0.000 1.051 97 V CA 1.836 64.190 62.300 0.091 0.000 1.036 97 V CB -0.989 30.883 31.823 0.081 0.000 0.654 97 V HN 0.275 nan 8.190 nan 0.000 0.451 98 A N -0.015 122.895 122.820 0.149 0.000 1.902 98 A HA -0.093 4.244 4.320 0.028 0.000 0.217 98 A C 2.440 180.117 177.584 0.156 0.000 1.181 98 A CA 2.063 54.195 52.037 0.158 0.000 0.623 98 A CB -0.766 18.358 19.000 0.207 0.000 0.818 98 A HN 0.566 nan 8.150 nan 0.000 0.443 99 A N -0.593 122.335 122.820 0.180 0.000 1.865 99 A HA 0.012 4.349 4.320 0.028 0.000 0.217 99 A C 2.187 179.846 177.584 0.126 0.000 1.191 99 A CA 2.589 54.731 52.037 0.174 0.000 0.623 99 A CB -1.227 17.903 19.000 0.217 0.000 0.826 99 A HN 0.801 nan 8.150 nan 0.000 0.444 100 E N -0.081 120.181 120.200 0.103 0.000 2.265 100 E HA -0.159 4.208 4.350 0.028 0.000 0.196 100 E C 1.427 178.065 176.600 0.064 0.000 0.996 100 E CA 1.362 57.806 56.400 0.073 0.000 0.832 100 E CB -0.761 28.971 29.700 0.054 0.000 0.756 100 E HN 0.691 nan 8.360 nan 0.000 0.491 101 N N 0.150 118.893 118.700 0.071 0.000 2.230 101 N HA 0.048 4.805 4.740 0.028 0.000 0.202 101 N C -0.385 175.160 175.510 0.059 0.000 1.119 101 N CA 0.666 53.751 53.050 0.057 0.000 0.851 101 N CB 0.751 39.269 38.487 0.052 0.000 0.990 101 N HN 0.327 nan 8.380 nan 0.000 0.497 102 D N 0.501 120.945 120.400 0.073 0.000 2.723 102 D HA -0.147 4.510 4.640 0.028 0.000 0.236 102 D C -1.105 175.239 176.300 0.073 0.000 1.138 102 D CA 0.424 54.466 54.000 0.071 0.000 0.676 102 D CB -1.141 39.688 40.800 0.048 0.000 1.069 102 D HN -0.069 nan 8.370 nan 0.000 0.430 103 V N 0.242 120.211 119.914 0.092 0.000 2.417 103 V HA 0.794 4.931 4.120 0.028 0.000 0.291 103 V C 0.834 177.005 176.094 0.128 0.000 1.024 103 V CA -0.484 61.872 62.300 0.093 0.000 0.861 103 V CB 1.676 33.550 31.823 0.084 0.000 0.985 103 V HN 0.386 nan 8.190 nan 0.000 0.436 104 A N 6.121 129.017 122.820 0.126 0.000 2.363 104 A HA 0.792 5.128 4.320 0.028 0.000 0.270 104 A C -0.482 177.194 177.584 0.154 0.000 1.121 104 A CA -0.304 51.836 52.037 0.173 0.000 0.800 104 A CB 0.292 19.418 19.000 0.209 0.000 1.052 104 A HN 0.803 nan 8.150 nan 0.000 0.493 105 L N 1.048 122.389 121.223 0.196 0.000 2.334 105 L HA 0.435 4.791 4.340 0.028 0.000 0.270 105 L C 0.380 177.349 176.870 0.165 0.000 1.018 105 L CA -0.736 54.190 54.840 0.144 0.000 0.811 105 L CB 1.887 44.013 42.059 0.112 0.000 1.271 105 L HN 0.625 nan 8.230 nan 0.000 0.443 106 T N 1.769 116.402 114.554 0.132 0.000 2.779 106 T HA 0.367 4.734 4.350 0.028 0.000 0.296 106 T C -0.255 174.459 174.700 0.024 0.000 0.938 106 T CA -0.104 62.108 62.100 0.187 0.000 1.119 106 T CB 0.592 69.587 68.868 0.211 0.000 0.891 106 T HN 0.211 nan 8.240 nan 0.000 0.526 107 V N 5.761 125.687 119.914 0.020 0.000 2.577 107 V HA 0.537 4.674 4.120 0.028 0.000 0.303 107 V C -0.407 175.580 176.094 -0.178 0.000 1.042 107 V CA -0.733 61.360 62.300 -0.346 0.000 0.872 107 V CB 1.458 32.912 31.823 -0.615 0.000 0.998 107 V HN 0.964 nan 8.190 nan 0.000 0.423 108 F N 1.692 121.282 119.950 -0.600 0.000 2.988 108 F HA 0.554 5.096 4.527 0.026 0.000 0.333 108 F C -0.095 175.158 175.800 -0.913 0.000 1.243 108 F CA -0.613 56.795 58.000 -0.987 0.000 1.041 108 F CB -0.055 38.556 39.000 -0.649 0.000 1.354 108 F HN 0.390 nan 8.300 nan 0.000 0.505 109 Q N 1.645 120.921 119.800 -0.874 0.000 2.304 109 Q HA 0.319 4.676 4.340 0.028 0.000 0.270 109 Q C 0.664 176.717 176.000 0.088 0.000 1.035 109 Q CA -0.841 54.712 55.803 -0.416 0.000 0.781 109 Q CB 3.087 31.530 28.738 -0.491 0.000 1.261 109 Q HN 0.243 nan 8.270 nan 0.000 0.444 110 K N 1.958 122.464 120.400 0.176 0.000 2.059 110 K HA -0.283 4.054 4.320 0.028 0.000 0.212 110 K C 0.654 177.315 176.600 0.103 0.000 1.050 110 K CA 2.200 58.595 56.287 0.180 0.000 0.927 110 K CB 0.323 32.881 32.500 0.096 0.000 0.714 110 K HN 0.585 nan 8.250 nan 0.000 0.447 111 E N -0.385 119.850 120.200 0.058 0.000 2.150 111 E HA -0.175 4.192 4.350 0.028 0.000 0.193 111 E C 1.442 178.071 176.600 0.047 0.000 0.985 111 E CA 1.323 57.741 56.400 0.029 0.000 0.814 111 E CB -0.322 29.381 29.700 0.005 0.000 0.752 111 E HN 0.467 nan 8.360 nan 0.000 0.466 112 W N 0.779 122.017 121.300 -0.102 0.000 2.335 112 W HA -0.256 4.418 4.660 0.023 0.000 0.311 112 W C 1.930 178.420 176.519 -0.048 0.000 1.213 112 W CA 1.633 58.922 57.345 -0.093 0.000 1.274 112 W CB -0.210 29.148 29.460 -0.171 0.000 1.148 112 W HN -0.124 nan 8.180 nan 0.000 0.498 113 V N 1.008 121.134 119.914 0.353 0.000 2.252 113 V HA -0.386 3.751 4.120 0.028 0.000 0.249 113 V C 2.047 178.144 176.094 0.006 0.000 1.056 113 V CA 2.410 64.806 62.300 0.161 0.000 1.022 113 V CB -1.173 30.671 31.823 0.036 0.000 0.641 113 V HN 0.158 nan 8.190 nan 0.000 0.445 114 D N -0.495 119.902 120.400 -0.006 0.000 2.123 114 D HA -0.168 4.489 4.640 0.028 0.000 0.196 114 D C 2.258 178.527 176.300 -0.052 0.000 0.992 114 D CA 1.186 55.171 54.000 -0.025 0.000 0.833 114 D CB -0.184 40.603 40.800 -0.023 0.000 0.954 114 D HN 0.427 nan 8.370 nan 0.000 0.455 115 E N 0.627 120.757 120.200 -0.118 0.000 2.072 115 E HA -0.033 4.334 4.350 0.028 0.000 0.190 115 E C 2.156 178.624 176.600 -0.220 0.000 0.982 115 E CA 0.666 56.957 56.400 -0.181 0.000 0.803 115 E CB -0.245 29.302 29.700 -0.255 0.000 0.755 115 E HN 0.172 nan 8.360 nan 0.000 0.453 116 A N 1.881 124.494 122.820 -0.345 0.000 1.917 116 A HA -0.202 4.135 4.320 0.028 0.000 0.219 116 A C 2.230 179.871 177.584 0.095 0.000 1.182 116 A CA 1.308 53.201 52.037 -0.239 0.000 0.633 116 A CB -0.641 18.182 19.000 -0.294 0.000 0.819 116 A HN 0.187 nan 8.150 nan 0.000 0.448 117 I N 0.048 120.715 120.570 0.161 0.000 2.091 117 I HA -0.325 3.861 4.170 0.028 0.000 0.239 117 I C 2.296 178.497 176.117 0.140 0.000 1.061 117 I CA 2.067 63.511 61.300 0.240 0.000 1.317 117 I CB -1.270 36.812 38.000 0.137 0.000 1.031 117 I HN 0.403 nan 8.210 nan 0.000 0.401 118 K N 0.607 121.037 120.400 0.050 0.000 2.144 118 K HA -0.189 4.148 4.320 0.028 0.000 0.209 118 K C 1.968 178.570 176.600 0.004 0.000 1.047 118 K CA 1.455 57.751 56.287 0.015 0.000 0.927 118 K CB -0.286 32.200 32.500 -0.024 0.000 0.716 118 K HN 0.391 nan 8.250 nan 0.000 0.454 119 L N -1.145 120.073 121.223 -0.008 0.000 2.616 119 L HA 0.126 4.483 4.340 0.028 0.000 0.229 119 L C 0.596 177.456 176.870 -0.016 0.000 1.110 119 L CA -0.703 54.117 54.840 -0.035 0.000 0.884 119 L CB 0.043 42.056 42.059 -0.076 0.000 1.115 119 L HN 0.210 nan 8.230 nan 0.000 0.481 120 W N 2.098 123.246 121.300 -0.254 0.000 2.257 120 W HA 0.029 4.704 4.660 0.026 0.000 0.337 120 W C 1.286 177.634 176.519 -0.285 0.000 1.321 120 W CA 0.431 57.525 57.345 -0.419 0.000 1.267 120 W CB 0.350 29.246 29.460 -0.940 0.000 1.187 120 W HN 0.187 nan 8.180 nan 0.000 0.565 121 D N 3.460 123.477 120.400 -0.637 0.000 2.378 121 D HA 0.160 4.817 4.640 0.028 0.000 0.227 121 D C 1.761 177.455 176.300 -1.010 0.000 1.012 121 D CA 1.037 54.670 54.000 -0.613 0.000 0.905 121 D CB -0.576 40.020 40.800 -0.340 0.000 0.895 121 D HN 1.392 nan 8.370 nan 0.000 0.532 122 G N -2.019 105.469 108.800 -2.187 0.000 2.189 122 G HA2 -0.040 3.937 3.960 0.028 0.000 0.267 122 G HA3 -0.040 3.937 3.960 0.028 0.000 0.267 122 G C 1.258 175.348 174.900 -1.350 0.000 0.975 122 G CA 1.821 45.531 45.100 -2.316 0.000 0.644 122 G HN 1.584 nan 8.290 nan 0.000 0.537 123 S N -1.469 113.727 115.700 -0.841 0.000 2.930 123 S HA 0.788 5.275 4.470 0.028 0.000 0.253 123 S C 1.266 175.912 174.600 0.078 0.000 1.083 123 S CA 1.400 59.470 58.200 -0.217 0.000 0.836 123 S CB -0.102 62.983 63.200 -0.191 0.000 0.814 123 S HN 1.962 nan 8.310 nan 0.000 0.467 124 S N 1.431 117.201 115.700 0.118 0.000 2.564 124 S HA 0.568 5.054 4.470 0.028 0.000 0.278 124 S C 0.115 175.034 174.600 0.532 0.000 1.333 124 S CA 0.092 58.468 58.200 0.292 0.000 1.048 124 S CB 0.035 63.366 63.200 0.217 0.000 0.900 124 S HN 0.207 nan 8.310 nan 0.000 0.505 125 T N 4.138 118.905 114.554 0.354 0.000 2.779 125 T HA 0.539 4.906 4.350 0.028 0.000 0.280 125 T C -0.362 174.510 174.700 0.287 0.000 0.987 125 T CA -0.218 62.081 62.100 0.330 0.000 0.966 125 T CB 0.690 69.697 68.868 0.232 0.000 0.933 125 T HN 0.684 nan 8.240 nan 0.000 0.442 126 M N 3.167 122.964 119.600 0.328 0.000 2.294 126 M HA 0.572 5.069 4.480 0.028 0.000 0.335 126 M C -0.045 176.431 176.300 0.293 0.000 1.079 126 M CA -0.832 54.653 55.300 0.308 0.000 0.982 126 M CB 0.771 33.598 32.600 0.379 0.000 1.651 126 M HN 0.683 nan 8.290 nan 0.000 0.437 127 K N 4.022 124.566 120.400 0.241 0.000 2.185 127 K HA 0.493 4.830 4.320 0.028 0.000 0.271 127 K C -1.410 175.374 176.600 0.305 0.000 1.013 127 K CA -0.132 56.278 56.287 0.205 0.000 0.943 127 K CB 0.627 33.207 32.500 0.134 0.000 0.998 127 K HN 0.747 nan 8.250 nan 0.000 0.468 128 Y N -1.970 118.445 120.300 0.191 0.000 2.597 128 Y HA 0.660 5.226 4.550 0.027 0.000 0.340 128 Y C -0.384 175.724 175.900 0.347 0.000 1.097 128 Y CA -1.296 56.941 58.100 0.229 0.000 1.037 128 Y CB 1.233 39.754 38.460 0.102 0.000 1.305 128 Y HN 0.675 nan 8.280 nan 0.000 0.463 129 H N 2.552 121.796 119.070 0.289 0.000 2.524 129 H HA 0.539 5.113 4.556 0.029 0.000 0.353 129 H C -0.861 174.673 175.328 0.343 0.000 1.136 129 H CA -1.014 55.215 56.048 0.302 0.000 1.193 129 H CB 2.501 32.555 29.762 0.487 0.000 1.558 129 H HN 0.599 nan 8.280 nan 0.000 0.515 130 I N 2.766 123.529 120.570 0.321 0.000 2.371 130 I HA -0.031 4.155 4.170 0.028 0.000 0.290 130 I C 0.582 176.503 176.117 -0.327 0.000 1.028 130 I CA -0.247 61.077 61.300 0.040 0.000 1.345 130 I CB 0.386 38.369 38.000 -0.029 0.000 1.407 130 I HN 0.413 nan 8.210 nan 0.000 0.501 131 N N 7.046 125.379 118.700 -0.612 0.000 2.422 131 N HA 0.283 5.040 4.740 0.028 0.000 0.266 131 N C -1.327 173.723 175.510 -0.766 0.000 1.007 131 N CA -0.223 52.189 53.050 -1.063 0.000 0.941 131 N CB 0.634 38.451 38.487 -1.117 0.000 1.115 131 N HN 0.215 nan 8.380 nan 0.000 0.492 132 F N 1.303 121.001 119.950 -0.420 0.000 2.408 132 F HA 0.185 4.730 4.527 0.029 0.000 0.344 132 F C 0.800 176.436 175.800 -0.275 0.000 1.112 132 F CA -0.849 57.024 58.000 -0.212 0.000 1.096 132 F CB 1.022 40.030 39.000 0.013 0.000 1.129 132 F HN 0.359 nan 8.300 nan 0.000 0.486 133 D N 1.563 121.947 120.400 -0.026 0.000 2.380 133 D HA 0.098 4.755 4.640 0.028 0.000 0.230 133 D C 0.551 176.847 176.300 -0.006 0.000 1.154 133 D CA -0.112 53.841 54.000 -0.077 0.000 0.859 133 D CB 0.905 41.653 40.800 -0.086 0.000 1.045 133 D HN 0.459 nan 8.370 nan 0.000 0.495 134 S N 1.981 117.637 115.700 -0.074 0.000 2.577 134 S HA 0.390 4.876 4.470 0.028 0.000 0.219 134 S C 1.323 175.870 174.600 -0.089 0.000 0.962 134 S CA 0.095 58.243 58.200 -0.087 0.000 0.921 134 S CB 0.474 63.581 63.200 -0.156 0.000 0.789 134 S HN 0.667 nan 8.310 nan 0.000 0.497 135 G N 0.801 109.587 108.800 -0.023 0.000 2.870 135 G HA2 -0.152 3.825 3.960 0.028 0.000 0.216 135 G HA3 -0.152 3.825 3.960 0.028 0.000 0.216 135 G C 0.480 175.505 174.900 0.210 0.000 0.973 135 G CA 0.133 45.280 45.100 0.078 0.000 0.807 135 G HN 0.309 nan 8.290 nan 0.000 0.573 136 M N 1.463 121.125 119.600 0.104 0.000 2.319 136 M HA 0.375 4.871 4.480 0.028 0.000 0.265 136 M C 1.986 178.327 176.300 0.069 0.000 1.068 136 M CA 2.290 57.655 55.300 0.107 0.000 1.118 136 M CB -0.278 32.374 32.600 0.088 0.000 1.395 136 M HN 1.425 nan 8.290 nan 0.000 0.435 137 G N 0.441 109.266 108.800 0.041 0.000 2.153 137 G HA2 -0.365 3.611 3.960 0.028 0.000 0.252 137 G HA3 -0.365 3.611 3.960 0.028 0.000 0.252 137 G C 0.911 175.809 174.900 -0.003 0.000 0.994 137 G CA 0.896 46.012 45.100 0.027 0.000 0.698 137 G HN 0.589 nan 8.290 nan 0.000 0.521 138 R N -0.163 120.316 120.500 -0.035 0.000 2.009 138 R HA 0.637 4.994 4.340 0.028 0.000 0.206 138 R C 1.479 177.712 176.300 -0.111 0.000 1.356 138 R CA 0.943 57.011 56.100 -0.053 0.000 1.088 138 R CB 0.150 30.423 30.300 -0.044 0.000 0.959 138 R HN 0.820 nan 8.270 nan 0.000 0.469 139 I N -2.814 117.612 120.570 -0.240 0.000 3.322 139 I HA 0.800 4.987 4.170 0.028 0.000 0.313 139 I C -0.544 175.150 176.117 -0.706 0.000 1.129 139 I CA -0.769 60.230 61.300 -0.503 0.000 0.963 139 I CB 2.263 39.826 38.000 -0.728 0.000 1.273 139 I HN 0.504 nan 8.210 nan 0.000 0.473 140 G N 1.526 109.589 108.800 -1.228 0.000 2.539 140 G HA2 0.029 4.006 3.960 0.028 0.000 0.686 140 G HA3 0.029 4.006 3.960 0.028 0.000 0.686 140 G C -1.095 173.642 174.900 -0.272 0.000 1.258 140 G CA -0.939 43.670 45.100 -0.818 0.000 0.846 140 G HN 0.804 nan 8.290 nan 0.000 0.647 141 I N 0.860 121.305 120.570 -0.208 0.000 2.556 141 I HA 0.226 4.413 4.170 0.028 0.000 0.284 141 I C 1.688 177.902 176.117 0.163 0.000 1.114 141 I CA 0.028 61.311 61.300 -0.029 0.000 1.418 141 I CB 1.055 38.952 38.000 -0.171 0.000 1.394 141 I HN 0.677 nan 8.210 nan 0.000 0.552 142 R N 3.209 123.819 120.500 0.183 0.000 2.191 142 R HA 0.155 4.512 4.340 0.028 0.000 0.196 142 R C 0.017 176.529 176.300 0.354 0.000 0.991 142 R CA 0.170 56.408 56.100 0.230 0.000 1.075 142 R CB 0.332 30.712 30.300 0.134 0.000 1.040 142 R HN 0.539 nan 8.270 nan 0.000 0.526 143 E N 0.505 120.861 120.200 0.260 0.000 2.232 143 E HA 0.149 4.515 4.350 0.028 0.000 0.264 143 E C 0.186 176.711 176.600 -0.126 0.000 0.973 143 E CA -0.390 56.077 56.400 0.112 0.000 0.849 143 E CB 1.676 31.386 29.700 0.016 0.000 1.198 143 E HN 0.010 nan 8.360 nan 0.000 0.407 144 R N 1.167 121.249 120.500 -0.698 0.000 2.062 144 R HA -0.117 4.239 4.340 0.028 0.000 0.229 144 R C 2.161 178.278 176.300 -0.304 0.000 1.128 144 R CA 1.988 57.449 56.100 -1.066 0.000 0.960 144 R CB -0.355 29.021 30.300 -1.540 0.000 0.855 144 R HN 0.396 nan 8.270 nan 0.000 0.432 145 K N 1.636 121.905 120.400 -0.218 0.000 2.057 145 K HA -0.195 4.142 4.320 0.028 0.000 0.207 145 K C 1.840 178.401 176.600 -0.065 0.000 1.049 145 K CA 1.773 57.989 56.287 -0.119 0.000 0.931 145 K CB -0.988 31.455 32.500 -0.094 0.000 0.714 145 K HN 0.651 nan 8.250 nan 0.000 0.440 146 E N -0.080 120.105 120.200 -0.025 0.000 2.049 146 E HA -0.225 4.142 4.350 0.028 0.000 0.198 146 E C 2.121 178.776 176.600 0.091 0.000 1.007 146 E CA 1.643 58.062 56.400 0.031 0.000 0.809 146 E CB -0.179 29.551 29.700 0.050 0.000 0.749 146 E HN 0.386 nan 8.360 nan 0.000 0.450 147 L N 1.608 122.927 121.223 0.160 0.000 2.012 147 L HA -0.210 4.147 4.340 0.028 0.000 0.210 147 L C 2.381 179.356 176.870 0.176 0.000 1.073 147 L CA 2.144 57.166 54.840 0.303 0.000 0.748 147 L CB -0.527 41.865 42.059 0.554 0.000 0.891 147 L HN 0.040 nan 8.230 nan 0.000 0.431 148 K N -0.896 119.462 120.400 -0.071 0.000 2.063 148 K HA -0.160 4.176 4.320 0.028 0.000 0.208 148 K C 1.947 178.407 176.600 -0.232 0.000 1.048 148 K CA 1.485 57.489 56.287 -0.471 0.000 0.928 148 K CB -0.638 31.459 32.500 -0.671 0.000 0.713 148 K HN 0.560 nan 8.250 nan 0.000 0.442 149 G N 0.220 108.961 108.800 -0.098 0.000 2.422 149 G HA2 -0.247 3.730 3.960 0.028 0.000 0.218 149 G HA3 -0.247 3.730 3.960 0.028 0.000 0.218 149 G C 1.271 176.176 174.900 0.009 0.000 1.140 149 G CA 0.427 45.496 45.100 -0.052 0.000 0.775 149 G HN 0.375 nan 8.290 nan 0.000 0.545 150 F N 1.319 121.218 119.950 -0.085 0.000 2.113 150 F HA 0.097 4.640 4.527 0.027 0.000 0.297 150 F C 2.356 178.108 175.800 -0.080 0.000 1.103 150 F CA 1.009 58.963 58.000 -0.076 0.000 1.248 150 F CB -0.324 38.644 39.000 -0.054 0.000 0.999 150 F HN 0.036 nan 8.300 nan 0.000 0.475 151 L N 0.622 121.717 121.223 -0.213 0.000 2.083 151 L HA -0.197 4.160 4.340 0.028 0.000 0.209 151 L C 2.878 179.594 176.870 -0.256 0.000 1.083 151 L CA 1.751 56.419 54.840 -0.286 0.000 0.752 151 L CB -1.361 40.643 42.059 -0.092 0.000 0.899 151 L HN 0.229 nan 8.230 nan 0.000 0.433 152 K N 0.099 120.377 120.400 -0.204 0.000 2.057 152 K HA -0.139 4.198 4.320 0.028 0.000 0.207 152 K C 2.271 178.768 176.600 -0.170 0.000 1.049 152 K CA 1.854 58.039 56.287 -0.169 0.000 0.931 152 K CB -1.532 30.881 32.500 -0.145 0.000 0.714 152 K HN 0.533 nan 8.250 nan 0.000 0.440 153 S N 0.854 116.443 115.700 -0.185 0.000 2.402 153 S HA 0.111 4.597 4.470 0.028 0.000 0.229 153 S C 2.202 176.655 174.600 -0.245 0.000 1.021 153 S CA 1.263 59.359 58.200 -0.173 0.000 0.974 153 S CB -0.334 62.793 63.200 -0.121 0.000 0.800 153 S HN 0.390 nan 8.310 nan 0.000 0.484 154 L N 0.912 121.916 121.223 -0.365 0.000 2.191 154 L HA -0.164 4.193 4.340 0.028 0.000 0.212 154 L C 2.413 179.111 176.870 -0.286 0.000 1.103 154 L CA 0.970 55.572 54.840 -0.397 0.000 0.769 154 L CB -0.382 41.386 42.059 -0.485 0.000 0.908 154 L HN 0.463 nan 8.230 nan 0.000 0.438 155 E N -0.093 119.978 120.200 -0.215 0.000 2.160 155 E HA -0.197 4.170 4.350 0.028 0.000 0.195 155 E C 2.025 178.534 176.600 -0.153 0.000 0.991 155 E CA 1.042 57.348 56.400 -0.157 0.000 0.810 155 E CB -0.250 29.379 29.700 -0.117 0.000 0.742 155 E HN 0.580 nan 8.360 nan 0.000 0.466 156 G N 0.039 108.742 108.800 -0.162 0.000 2.920 156 G HA2 0.160 4.137 3.960 0.028 0.000 0.208 156 G HA3 0.160 4.137 3.960 0.028 0.000 0.208 156 G C 0.528 175.306 174.900 -0.204 0.000 1.159 156 G CA 0.335 45.357 45.100 -0.129 0.000 0.784 156 G HN 0.200 nan 8.290 nan 0.000 0.535 157 A N 1.059 123.653 122.820 -0.377 0.000 3.297 157 A HA 0.609 4.946 4.320 0.028 0.000 0.304 157 A C -1.073 176.013 177.584 -0.829 0.000 0.963 157 A CA -0.856 50.684 52.037 -0.829 0.000 0.935 157 A CB 0.946 19.364 19.000 -0.970 0.000 1.093 157 A HN 0.071 nan 8.150 nan 0.000 0.480 158 P HA -0.183 nan 4.420 nan 0.000 0.223 158 P C 1.149 178.291 177.300 -0.263 0.000 1.144 158 P CA 0.974 63.908 63.100 -0.276 0.000 0.783 158 P CB -0.324 31.304 31.700 -0.119 0.000 0.771 159 F N -1.323 118.395 119.950 -0.386 0.000 2.604 159 F HA 0.152 4.695 4.527 0.028 0.000 0.298 159 F C 0.844 176.563 175.800 -0.134 0.000 1.131 159 F CA -0.247 57.539 58.000 -0.356 0.000 1.457 159 F CB -1.267 37.166 39.000 -0.944 0.000 1.095 159 F HN -0.282 nan 8.300 nan 0.000 0.574 160 L N 2.093 123.046 121.223 -0.450 0.000 2.275 160 L HA 0.369 4.726 4.340 0.028 0.000 0.288 160 L C -0.230 176.740 176.870 0.167 0.000 1.046 160 L CA -0.381 54.414 54.840 -0.074 0.000 0.805 160 L CB 1.474 43.358 42.059 -0.291 0.000 1.193 160 L HN 0.180 nan 8.230 nan 0.000 0.426 161 E N 4.084 124.468 120.200 0.307 0.000 2.216 161 E HA 0.260 4.626 4.350 0.028 0.000 0.260 161 E C -1.163 175.278 176.600 -0.265 0.000 0.880 161 E CA -1.019 55.440 56.400 0.097 0.000 0.765 161 E CB 1.908 31.638 29.700 0.050 0.000 1.174 161 E HN 0.420 nan 8.360 nan 0.000 0.417 162 L N 4.307 125.248 121.223 -0.470 0.000 2.513 162 L HA 0.064 4.421 4.340 0.028 0.000 0.272 162 L C 0.726 177.343 176.870 -0.421 0.000 1.187 162 L CA 1.093 55.444 54.840 -0.815 0.000 0.895 162 L CB 0.728 42.553 42.059 -0.391 0.000 1.147 162 L HN 0.850 nan 8.230 nan 0.000 0.483 163 E N 2.690 122.622 120.200 -0.448 0.000 2.364 163 E HA 0.319 4.685 4.350 0.028 0.000 0.203 163 E C 0.334 176.706 176.600 -0.381 0.000 0.888 163 E CA 0.432 56.644 56.400 -0.313 0.000 0.989 163 E CB 0.555 30.149 29.700 -0.176 0.000 0.985 163 E HN 0.843 nan 8.360 nan 0.000 0.499 164 G N -0.302 108.160 108.800 -0.564 0.000 2.559 164 G HA2 0.452 4.429 3.960 0.028 0.000 0.291 164 G HA3 0.452 4.429 3.960 0.028 0.000 0.291 164 G C -1.780 173.153 174.900 0.054 0.000 1.424 164 G CA -0.532 44.467 45.100 -0.169 0.000 0.786 164 G HN -0.005 nan 8.290 nan 0.000 0.485 165 V N 0.655 120.713 119.914 0.240 0.000 2.709 165 V HA 0.796 4.933 4.120 0.028 0.000 0.308 165 V C -0.934 175.256 176.094 0.160 0.000 1.062 165 V CA -0.662 61.782 62.300 0.241 0.000 0.901 165 V CB 1.315 33.292 31.823 0.257 0.000 1.003 165 V HN 1.126 nan 8.190 nan 0.000 0.425 166 Y N 1.552 121.776 120.300 -0.126 0.000 2.625 166 Y HA 0.900 5.467 4.550 0.027 0.000 0.338 166 Y C -0.560 175.080 175.900 -0.433 0.000 1.123 166 Y CA -0.758 57.041 58.100 -0.502 0.000 1.046 166 Y CB 2.084 39.912 38.460 -1.053 0.000 1.299 166 Y HN 0.570 nan 8.280 nan 0.000 0.464 167 T N -0.271 113.912 114.554 -0.618 0.000 2.778 167 T HA 0.504 4.871 4.350 0.028 0.000 0.293 167 T C -2.361 172.071 174.700 -0.447 0.000 1.144 167 T CA -0.494 61.203 62.100 -0.670 0.000 1.010 167 T CB 1.374 69.564 68.868 -1.131 0.000 1.325 167 T HN 0.959 nan 8.240 nan 0.000 0.515 168 H N -0.019 118.718 119.070 -0.556 0.000 2.771 168 H HA 0.616 5.189 4.556 0.030 0.000 0.361 168 H C -1.588 173.487 175.328 -0.421 0.000 1.108 168 H CA -0.685 55.128 56.048 -0.392 0.000 1.201 168 H CB 0.672 30.366 29.762 -0.113 0.000 1.681 168 H HN 0.394 nan 8.280 nan 0.000 0.534 169 F N 2.816 122.548 119.950 -0.363 0.000 2.394 169 F HA 0.429 4.974 4.527 0.028 0.000 0.340 169 F C 1.257 176.976 175.800 -0.135 0.000 1.105 169 F CA 0.003 57.931 58.000 -0.120 0.000 1.124 169 F CB 1.611 40.691 39.000 0.132 0.000 1.145 169 F HN 0.756 nan 8.300 nan 0.000 0.505 170 A N 1.286 124.265 122.820 0.266 0.000 2.132 170 A HA 0.062 4.399 4.320 0.028 0.000 0.213 170 A C 1.397 179.082 177.584 0.168 0.000 1.154 170 A CA 1.231 53.376 52.037 0.179 0.000 0.753 170 A CB -0.565 18.545 19.000 0.184 0.000 0.826 170 A HN 0.766 nan 8.150 nan 0.000 0.469 171 T N -5.046 109.679 114.554 0.286 0.000 3.337 171 T HA 0.511 4.878 4.350 0.028 0.000 0.299 171 T C 1.192 176.030 174.700 0.229 0.000 0.998 171 T CA 0.641 62.874 62.100 0.221 0.000 0.948 171 T CB 0.204 69.215 68.868 0.238 0.000 1.170 171 T HN 0.376 nan 8.240 nan 0.000 0.508 172 A N 2.652 125.620 122.820 0.247 0.000 2.125 172 A HA -0.044 4.293 4.320 0.028 0.000 0.219 172 A C 1.920 179.534 177.584 0.050 0.000 1.156 172 A CA 1.443 53.572 52.037 0.153 0.000 0.671 172 A CB -0.516 18.577 19.000 0.156 0.000 0.794 172 A HN 0.711 nan 8.150 nan 0.000 0.459 173 D N -0.201 120.245 120.400 0.077 0.000 2.325 173 D HA 0.049 4.706 4.640 0.028 0.000 0.225 173 D C -0.072 176.263 176.300 0.059 0.000 1.096 173 D CA -0.006 54.027 54.000 0.055 0.000 0.844 173 D CB -0.251 40.601 40.800 0.086 0.000 0.925 173 D HN 0.529 nan 8.370 nan 0.000 0.513 174 E N -0.027 120.215 120.200 0.070 0.000 2.179 174 E HA 0.240 4.607 4.350 0.028 0.000 0.275 174 E C 0.894 177.535 176.600 0.068 0.000 0.945 174 E CA -0.790 55.652 56.400 0.069 0.000 0.792 174 E CB 2.894 32.636 29.700 0.071 0.000 1.125 174 E HN -0.223 nan 8.360 nan 0.000 0.397 175 V N 1.364 121.317 119.914 0.065 0.000 2.255 175 V HA -0.191 3.946 4.120 0.028 0.000 0.247 175 V C 1.129 177.233 176.094 0.017 0.000 1.051 175 V CA 1.588 63.910 62.300 0.037 0.000 1.018 175 V CB -0.283 31.571 31.823 0.052 0.000 0.641 175 V HN 0.681 nan 8.190 nan 0.000 0.445 176 E N 0.955 121.175 120.200 0.033 0.000 2.313 176 E HA 0.069 4.435 4.350 0.028 0.000 0.276 176 E C 0.634 177.267 176.600 0.055 0.000 1.031 176 E CA 0.574 56.991 56.400 0.028 0.000 0.857 176 E CB 1.474 31.194 29.700 0.033 0.000 1.040 176 E HN 0.519 nan 8.360 nan 0.000 0.408 177 T N 0.024 114.600 114.554 0.037 0.000 3.134 177 T HA 0.141 4.508 4.350 0.028 0.000 0.260 177 T C 1.395 176.158 174.700 0.106 0.000 1.027 177 T CA -0.181 61.947 62.100 0.047 0.000 0.913 177 T CB 0.319 69.128 68.868 -0.098 0.000 1.046 177 T HN 0.167 nan 8.240 nan 0.000 0.553 178 S N 0.926 116.688 115.700 0.103 0.000 2.353 178 S HA -0.081 4.406 4.470 0.028 0.000 0.222 178 S C 1.423 176.101 174.600 0.130 0.000 1.035 178 S CA 1.178 59.435 58.200 0.096 0.000 1.025 178 S CB -0.553 62.703 63.200 0.092 0.000 0.902 178 S HN 0.657 nan 8.310 nan 0.000 0.440 179 Y N 0.923 121.267 120.300 0.073 0.000 2.181 179 Y HA -0.131 4.435 4.550 0.027 0.000 0.288 179 Y C 2.022 177.983 175.900 0.101 0.000 1.146 179 Y CA 1.362 59.509 58.100 0.079 0.000 1.164 179 Y CB -0.537 37.976 38.460 0.089 0.000 0.982 179 Y HN 0.302 nan 8.280 nan 0.000 0.515 180 F N 1.002 121.006 119.950 0.090 0.000 2.095 180 F HA -0.252 4.292 4.527 0.027 0.000 0.298 180 F C 2.045 177.778 175.800 -0.112 0.000 1.104 180 F CA 2.226 60.204 58.000 -0.036 0.000 1.232 180 F CB -0.488 38.399 39.000 -0.188 0.000 0.987 180 F HN 0.020 nan 8.300 nan 0.000 0.475 181 D N 0.700 121.068 120.400 -0.053 0.000 2.144 181 D HA -0.171 4.486 4.640 0.028 0.000 0.199 181 D C 2.447 178.662 176.300 -0.141 0.000 0.984 181 D CA 2.037 55.959 54.000 -0.130 0.000 0.834 181 D CB -0.528 40.245 40.800 -0.045 0.000 0.955 181 D HN 0.463 nan 8.370 nan 0.000 0.465 182 K N 1.256 121.558 120.400 -0.163 0.000 2.025 182 K HA -0.159 4.178 4.320 0.028 0.000 0.207 182 K C 2.094 178.554 176.600 -0.234 0.000 1.049 182 K CA 1.291 57.460 56.287 -0.197 0.000 0.933 182 K CB -1.098 31.246 32.500 -0.259 0.000 0.714 182 K HN 0.267 nan 8.250 nan 0.000 0.438 183 Q N -1.462 118.155 119.800 -0.305 0.000 2.077 183 Q HA -0.215 4.141 4.340 0.028 0.000 0.206 183 Q C 2.167 178.111 176.000 -0.094 0.000 0.989 183 Q CA 2.094 57.779 55.803 -0.197 0.000 0.853 183 Q CB -0.441 28.259 28.738 -0.062 0.000 0.907 183 Q HN 0.771 nan 8.270 nan 0.000 0.418 184 Y N 2.082 122.237 120.300 -0.242 0.000 2.128 184 Y HA -0.277 4.290 4.550 0.028 0.000 0.284 184 Y C 1.890 177.743 175.900 -0.077 0.000 1.154 184 Y CA 1.792 59.813 58.100 -0.132 0.000 1.149 184 Y CB -0.151 38.125 38.460 -0.307 0.000 0.976 184 Y HN 0.146 nan 8.280 nan 0.000 0.505 185 N N -0.654 118.042 118.700 -0.008 0.000 2.120 185 N HA -0.151 4.606 4.740 0.028 0.000 0.188 185 N C 1.782 177.161 175.510 -0.218 0.000 1.024 185 N CA 1.947 54.941 53.050 -0.093 0.000 0.852 185 N CB -0.876 37.585 38.487 -0.044 0.000 1.003 185 N HN 0.374 nan 8.380 nan 0.000 0.424 186 T N 0.847 115.279 114.554 -0.203 0.000 2.746 186 T HA -0.102 4.265 4.350 0.028 0.000 0.267 186 T C 1.603 176.089 174.700 -0.358 0.000 1.039 186 T CA 0.682 62.630 62.100 -0.254 0.000 1.142 186 T CB -0.397 68.362 68.868 -0.182 0.000 0.866 186 T HN 0.167 nan 8.240 nan 0.000 0.444 187 F N 2.307 121.972 119.950 -0.474 0.000 2.171 187 F HA 0.009 4.553 4.527 0.028 0.000 0.300 187 F C 2.510 177.924 175.800 -0.645 0.000 1.090 187 F CA 0.759 58.418 58.000 -0.570 0.000 1.293 187 F CB -0.909 37.790 39.000 -0.503 0.000 1.013 187 F HN 0.098 nan 8.300 nan 0.000 0.486 188 L N 0.020 120.855 121.223 -0.647 0.000 2.012 188 L HA -0.191 4.166 4.340 0.028 0.000 0.210 188 L C 2.337 178.800 176.870 -0.678 0.000 1.073 188 L CA 2.607 57.058 54.840 -0.648 0.000 0.748 188 L CB -1.839 39.948 42.059 -0.454 0.000 0.891 188 L HN 0.426 nan 8.230 nan 0.000 0.431 189 E N -1.232 118.561 120.200 -0.677 0.000 2.077 189 E HA -0.299 4.068 4.350 0.028 0.000 0.193 189 E C 2.298 178.045 176.600 -1.421 0.000 0.989 189 E CA 1.565 57.468 56.400 -0.829 0.000 0.800 189 E CB -0.125 29.167 29.700 -0.680 0.000 0.746 189 E HN 0.846 nan 8.360 nan 0.000 0.452 190 Q N 0.096 119.004 119.800 -1.487 0.000 2.084 190 Q HA -0.127 4.230 4.340 0.028 0.000 0.202 190 Q C 2.385 177.623 176.000 -1.270 0.000 0.978 190 Q CA 1.372 56.164 55.803 -1.684 0.000 0.844 190 Q CB -0.036 27.785 28.738 -1.528 0.000 0.898 190 Q HN 0.380 nan 8.270 nan 0.000 0.426 191 L N -0.131 120.372 121.223 -1.200 0.000 2.141 191 L HA -0.168 4.189 4.340 0.028 0.000 0.209 191 L C 2.556 179.118 176.870 -0.513 0.000 1.094 191 L CA 0.784 55.131 54.840 -0.821 0.000 0.763 191 L CB -0.419 41.147 42.059 -0.821 0.000 0.908 191 L HN 0.210 nan 8.230 nan 0.000 0.437 192 S N -0.726 114.639 115.700 -0.558 0.000 2.382 192 S HA -0.166 4.320 4.470 0.028 0.000 0.228 192 S C 1.797 176.242 174.600 -0.257 0.000 1.027 192 S CA 0.962 58.947 58.200 -0.359 0.000 0.991 192 S CB -0.195 62.797 63.200 -0.346 0.000 0.823 192 S HN 0.415 nan 8.310 nan 0.000 0.469 193 W N 1.210 122.272 121.300 -0.397 0.000 2.355 193 W HA 0.026 4.702 4.660 0.027 0.000 0.309 193 W C 2.168 178.350 176.519 -0.561 0.000 1.206 193 W CA 0.139 57.143 57.345 -0.570 0.000 1.284 193 W CB -1.641 27.592 29.460 -0.378 0.000 1.145 193 W HN 0.357 nan 8.180 nan 0.000 0.502 194 L N 1.716 122.941 121.223 0.004 0.000 2.012 194 L HA -0.230 4.127 4.340 0.028 0.000 0.210 194 L C 2.692 179.582 176.870 0.033 0.000 1.073 194 L CA 3.672 58.585 54.840 0.123 0.000 0.748 194 L CB -1.322 40.831 42.059 0.156 0.000 0.891 194 L HN 0.010 nan 8.230 nan 0.000 0.431 195 K N -0.408 119.954 120.400 -0.064 0.000 2.026 195 K HA -0.233 4.103 4.320 0.028 0.000 0.208 195 K C 2.111 178.680 176.600 -0.053 0.000 1.048 195 K CA 1.732 57.991 56.287 -0.048 0.000 0.929 195 K CB -1.176 31.277 32.500 -0.078 0.000 0.713 195 K HN 0.665 nan 8.250 nan 0.000 0.439 196 E N -0.931 119.179 120.200 -0.151 0.000 2.097 196 E HA -0.167 4.200 4.350 0.028 0.000 0.196 196 E C 1.148 177.723 176.600 -0.041 0.000 1.000 196 E CA 1.483 57.779 56.400 -0.174 0.000 0.804 196 E CB -0.187 29.300 29.700 -0.354 0.000 0.740 196 E HN 0.593 nan 8.360 nan 0.000 0.454 197 F N -0.243 119.750 119.950 0.073 0.000 2.769 197 F HA 0.277 4.820 4.527 0.028 0.000 0.304 197 F C 1.554 177.381 175.800 0.045 0.000 1.158 197 F CA 0.687 58.721 58.000 0.058 0.000 1.398 197 F CB 0.154 39.202 39.000 0.080 0.000 1.094 197 F HN 0.216 nan 8.300 nan 0.000 0.553 198 G N 0.053 108.959 108.800 0.178 0.000 2.132 198 G HA2 -0.215 3.762 3.960 0.028 0.000 0.234 198 G HA3 -0.215 3.762 3.960 0.028 0.000 0.234 198 G C -0.193 174.766 174.900 0.099 0.000 0.989 198 G CA 0.083 45.250 45.100 0.112 0.000 0.676 198 G HN 0.178 nan 8.290 nan 0.000 0.522 199 V N 0.728 120.713 119.914 0.118 0.000 2.417 199 V HA 0.648 4.785 4.120 0.028 0.000 0.291 199 V C 0.551 176.693 176.094 0.079 0.000 1.024 199 V CA -0.091 62.273 62.300 0.106 0.000 0.861 199 V CB 1.254 33.168 31.823 0.152 0.000 0.985 199 V HN 0.635 nan 8.190 nan 0.000 0.436 200 D N 5.315 125.752 120.400 0.062 0.000 2.351 200 D HA 0.381 5.037 4.640 0.028 0.000 0.251 200 D C -1.733 174.607 176.300 0.067 0.000 1.137 200 D CA -1.265 52.768 54.000 0.054 0.000 0.879 200 D CB 1.050 41.878 40.800 0.047 0.000 1.181 200 D HN 0.506 nan 8.370 nan 0.000 0.448 201 P HA -0.087 nan 4.420 nan 0.000 0.217 201 P C 1.176 178.540 177.300 0.107 0.000 1.150 201 P CA 1.224 64.378 63.100 0.091 0.000 0.832 201 P CB 0.292 32.034 31.700 0.070 0.000 0.787 202 K N -4.258 116.209 120.400 0.112 0.000 6.888 202 K HA -0.237 4.100 4.320 0.028 0.000 0.474 202 K C 0.211 176.964 176.600 0.254 0.000 0.356 202 K CA 1.614 57.986 56.287 0.141 0.000 1.962 202 K CB -1.676 30.886 32.500 0.104 0.000 0.628 202 K HN 0.259 nan 8.250 nan 0.000 0.782 203 F N 1.381 121.381 119.950 0.083 0.000 2.839 203 F HA 0.423 4.967 4.527 0.027 0.000 0.344 203 F C -1.408 174.538 175.800 0.243 0.000 1.242 203 F CA -0.787 57.302 58.000 0.148 0.000 1.091 203 F CB 1.594 40.655 39.000 0.102 0.000 1.374 203 F HN -0.170 nan 8.300 nan 0.000 0.553 204 V N 5.923 125.759 119.914 -0.131 0.000 2.459 204 V HA 0.559 4.696 4.120 0.028 0.000 0.295 204 V C -0.862 175.186 176.094 -0.077 0.000 1.029 204 V CA -0.610 61.660 62.300 -0.049 0.000 0.874 204 V CB 1.852 33.649 31.823 -0.043 0.000 0.985 204 V HN 0.846 nan 8.190 nan 0.000 0.438 205 H N 0.455 119.441 119.070 -0.140 0.000 2.806 205 H HA 0.757 5.330 4.556 0.027 0.000 0.367 205 H C 0.184 175.449 175.328 -0.105 0.000 1.136 205 H CA -0.135 55.872 56.048 -0.069 0.000 1.178 205 H CB 2.204 31.966 29.762 -0.000 0.000 1.718 205 H HN 0.533 nan 8.280 nan 0.000 0.540 206 T N -0.659 113.926 114.554 0.053 0.000 3.051 206 T HA 0.431 4.798 4.350 0.028 0.000 0.254 206 T C 0.791 175.609 174.700 0.196 0.000 0.916 206 T CA 0.286 62.329 62.100 -0.095 0.000 0.894 206 T CB -0.190 68.567 68.868 -0.185 0.000 1.251 206 T HN 0.803 nan 8.240 nan 0.000 0.517 207 A N 3.048 126.094 122.820 0.377 0.000 2.301 207 A HA 0.699 5.035 4.320 0.028 0.000 0.298 207 A C 0.384 178.174 177.584 0.344 0.000 1.185 207 A CA -0.747 51.567 52.037 0.461 0.000 0.830 207 A CB 0.304 19.553 19.000 0.416 0.000 1.112 207 A HN 0.669 nan 8.150 nan 0.000 0.508 208 N N 1.472 120.381 118.700 0.348 0.000 2.514 208 N HA 0.226 4.982 4.740 0.028 0.000 0.299 208 N C 0.895 176.537 175.510 0.220 0.000 1.292 208 N CA 0.004 53.230 53.050 0.293 0.000 0.963 208 N CB -0.369 38.319 38.487 0.335 0.000 1.124 208 N HN 0.281 nan 8.380 nan 0.000 0.580 209 S N -0.694 115.119 115.700 0.189 0.000 2.356 209 S HA -0.105 4.382 4.470 0.028 0.000 0.223 209 S C 1.890 176.518 174.600 0.047 0.000 1.032 209 S CA 1.517 59.783 58.200 0.110 0.000 1.005 209 S CB -0.872 62.383 63.200 0.093 0.000 0.867 209 S HN 0.734 nan 8.310 nan 0.000 0.449 210 A N 1.569 124.420 122.820 0.052 0.000 1.877 210 A HA 0.120 4.457 4.320 0.028 0.000 0.216 210 A C 2.370 179.842 177.584 -0.187 0.000 1.186 210 A CA 1.753 53.754 52.037 -0.060 0.000 0.620 210 A CB -1.178 17.816 19.000 -0.009 0.000 0.822 210 A HN 0.513 nan 8.150 nan 0.000 0.443 211 A N -0.904 121.889 122.820 -0.044 0.000 1.883 211 A HA -0.117 4.220 4.320 0.028 0.000 0.217 211 A C 2.318 179.897 177.584 -0.009 0.000 1.186 211 A CA 2.412 54.430 52.037 -0.033 0.000 0.624 211 A CB -1.422 17.755 19.000 0.296 0.000 0.822 211 A HN 0.433 nan 8.150 nan 0.000 0.444 212 T N 0.530 115.151 114.554 0.112 0.000 2.720 212 T HA -0.107 4.260 4.350 0.028 0.000 0.268 212 T C 1.647 176.448 174.700 0.169 0.000 1.037 212 T CA 1.561 63.769 62.100 0.180 0.000 1.144 212 T CB -0.382 68.609 68.868 0.205 0.000 0.864 212 T HN 0.366 nan 8.240 nan 0.000 0.444 213 L N -0.128 121.086 121.223 -0.015 0.000 2.552 213 L HA 0.112 4.469 4.340 0.028 0.000 0.227 213 L C 2.567 179.328 176.870 -0.181 0.000 1.146 213 L CA 0.829 55.581 54.840 -0.147 0.000 0.858 213 L CB -0.195 41.670 42.059 -0.324 0.000 0.969 213 L HN 0.150 nan 8.230 nan 0.000 0.451 214 R N -1.496 118.802 120.500 -0.336 0.000 2.194 214 R HA 0.191 4.548 4.340 0.028 0.000 0.194 214 R C -0.310 175.786 176.300 -0.340 0.000 0.985 214 R CA 0.095 55.839 56.100 -0.593 0.000 1.104 214 R CB 0.532 29.956 30.300 -1.460 0.000 1.092 214 R HN -0.010 nan 8.270 nan 0.000 0.555 215 F N 1.701 121.627 119.950 -0.040 0.000 2.458 215 F HA 0.348 4.892 4.527 0.028 0.000 0.336 215 F C 0.764 176.552 175.800 -0.020 0.000 1.114 215 F CA -1.473 56.474 58.000 -0.089 0.000 0.987 215 F CB 0.858 39.737 39.000 -0.201 0.000 1.130 215 F HN -0.042 nan 8.300 nan 0.000 0.458 216 Q N 0.626 120.526 119.800 0.166 0.000 2.352 216 Q HA 0.481 4.838 4.340 0.028 0.000 0.260 216 Q C 1.029 177.041 176.000 0.020 0.000 0.976 216 Q CA -0.071 55.764 55.803 0.053 0.000 0.881 216 Q CB 0.229 28.970 28.738 0.004 0.000 1.235 216 Q HN 1.625 nan 8.270 nan 0.000 0.419 217 G N 0.524 109.318 108.800 -0.010 0.000 2.143 217 G HA2 -0.162 3.815 3.960 0.028 0.000 0.249 217 G HA3 -0.162 3.815 3.960 0.028 0.000 0.249 217 G C 0.595 175.493 174.900 -0.003 0.000 0.981 217 G CA 0.594 45.657 45.100 -0.062 0.000 0.665 217 G HN 1.170 nan 8.290 nan 0.000 0.528 218 I N 1.159 121.806 120.570 0.128 0.000 4.181 218 I HA 0.184 4.371 4.170 0.028 0.000 0.331 218 I C 2.528 178.897 176.117 0.420 0.000 1.312 218 I CA 1.788 63.306 61.300 0.364 0.000 1.146 218 I CB -0.000 38.273 38.000 0.455 0.000 1.074 218 I HN 0.275 nan 8.210 nan 0.000 0.402 219 T N -1.679 113.011 114.554 0.226 0.000 2.821 219 T HA -0.051 4.315 4.350 0.028 0.000 0.267 219 T C 1.283 176.183 174.700 0.333 0.000 1.046 219 T CA 0.804 63.051 62.100 0.244 0.000 1.139 219 T CB -0.565 68.378 68.868 0.126 0.000 0.871 219 T HN 0.162 nan 8.240 nan 0.000 0.454 220 F N 1.951 121.984 119.950 0.137 0.000 2.216 220 F HA -0.336 4.208 4.527 0.029 0.000 0.313 220 F C 1.471 177.297 175.800 0.044 0.000 1.030 220 F CA 1.593 59.652 58.000 0.098 0.000 0.956 220 F CB -1.317 37.753 39.000 0.117 0.000 4.025 220 F HN 0.142 nan 8.300 nan 0.000 0.164 221 N N 0.647 119.465 118.700 0.197 0.000 2.325 221 N HA 0.533 5.289 4.740 0.028 0.000 0.182 221 N C -0.539 174.973 175.510 0.003 0.000 1.088 221 N CA 0.525 53.590 53.050 0.024 0.000 0.879 221 N CB 0.744 39.129 38.487 -0.170 0.000 0.983 221 N HN 0.679 nan 8.380 nan 0.000 0.471 222 A N -0.045 122.804 122.820 0.048 0.000 2.597 222 A HA 0.550 4.887 4.320 0.028 0.000 0.292 222 A C -1.392 176.363 177.584 0.285 0.000 1.057 222 A CA -0.783 51.362 52.037 0.181 0.000 0.674 222 A CB 0.609 19.765 19.000 0.259 0.000 1.278 222 A HN -0.031 nan 8.150 nan 0.000 0.416 223 V N -1.438 118.661 119.914 0.309 0.000 2.960 223 V HA 0.883 5.020 4.120 0.028 0.000 0.315 223 V C -0.442 175.845 176.094 0.322 0.000 1.087 223 V CA -1.074 61.406 62.300 0.300 0.000 0.982 223 V CB 1.806 33.781 31.823 0.254 0.000 1.039 223 V HN 0.861 nan 8.190 nan 0.000 0.437 224 R N 3.391 124.031 120.500 0.232 0.000 2.320 224 R HA 0.617 4.974 4.340 0.028 0.000 0.319 224 R C -1.269 175.128 176.300 0.162 0.000 0.969 224 R CA -0.626 55.568 56.100 0.157 0.000 0.857 224 R CB 1.449 31.732 30.300 -0.030 0.000 1.160 224 R HN 0.609 nan 8.270 nan 0.000 0.491 225 I N 2.722 123.373 120.570 0.135 0.000 2.312 225 I HA 0.263 4.450 4.170 0.028 0.000 0.290 225 I C 0.970 177.085 176.117 -0.003 0.000 1.008 225 I CA 0.042 61.385 61.300 0.072 0.000 1.226 225 I CB 1.065 39.081 38.000 0.027 0.000 1.371 225 I HN 0.793 nan 8.210 nan 0.000 0.468 226 G N 5.164 113.981 108.800 0.028 0.000 2.495 226 G HA2 0.066 4.043 3.960 0.028 0.000 0.219 226 G HA3 0.066 4.043 3.960 0.028 0.000 0.219 226 G C 1.134 175.890 174.900 -0.240 0.000 1.875 226 G CA 0.075 45.089 45.100 -0.143 0.000 0.757 226 G HN 0.423 nan 8.290 nan 0.000 0.682 227 I N 2.142 122.719 120.570 0.011 0.000 2.236 227 I HA -0.167 4.020 4.170 0.028 0.000 0.249 227 I C 2.851 178.938 176.117 -0.050 0.000 1.102 227 I CA 1.734 63.035 61.300 0.001 0.000 1.365 227 I CB -0.151 37.731 38.000 -0.196 0.000 1.051 227 I HN 0.227 nan 8.210 nan 0.000 0.420 228 A N -0.470 122.309 122.820 -0.070 0.000 2.014 228 A HA -0.189 4.147 4.320 0.028 0.000 0.218 228 A C 2.409 179.919 177.584 -0.123 0.000 1.163 228 A CA 1.488 53.481 52.037 -0.074 0.000 0.652 228 A CB -0.721 18.250 19.000 -0.049 0.000 0.808 228 A HN 0.576 nan 8.150 nan 0.000 0.449 229 M N -1.427 118.005 119.600 -0.279 0.000 2.213 229 M HA -0.160 4.336 4.480 0.028 0.000 0.263 229 M C 1.080 177.063 176.300 -0.529 0.000 1.062 229 M CA 1.708 56.743 55.300 -0.441 0.000 1.105 229 M CB -0.177 32.029 32.600 -0.657 0.000 1.385 229 M HN 0.467 nan 8.290 nan 0.000 0.417 230 Y N 0.086 120.248 120.300 -0.230 0.000 2.490 230 Y HA 0.328 4.895 4.550 0.028 0.000 0.281 230 Y C 1.561 177.429 175.900 -0.054 0.000 1.174 230 Y CA 0.432 58.383 58.100 -0.248 0.000 1.295 230 Y CB -0.312 37.912 38.460 -0.394 0.000 1.062 230 Y HN 0.491 nan 8.280 nan 0.000 0.522 231 G N 0.440 109.260 108.800 0.033 0.000 2.142 231 G HA2 -0.239 3.738 3.960 0.028 0.000 0.225 231 G HA3 -0.239 3.738 3.960 0.028 0.000 0.225 231 G C -0.387 174.543 174.900 0.050 0.000 1.015 231 G CA -0.097 45.035 45.100 0.053 0.000 0.716 231 G HN 0.259 nan 8.290 nan 0.000 0.508 232 L N 0.229 121.470 121.223 0.031 0.000 2.354 232 L HA 0.718 5.075 4.340 0.028 0.000 0.269 232 L C 0.815 177.662 176.870 -0.039 0.000 1.005 232 L CA -0.997 53.848 54.840 0.009 0.000 0.819 232 L CB 2.052 44.120 42.059 0.014 0.000 1.311 232 L HN 0.155 nan 8.230 nan 0.000 0.423 233 S N 1.502 117.180 115.700 -0.037 0.000 2.549 233 S HA 0.198 4.685 4.470 0.028 0.000 0.279 233 S C -1.612 172.985 174.600 -0.004 0.000 1.321 233 S CA -1.047 57.128 58.200 -0.042 0.000 1.054 233 S CB 0.993 64.167 63.200 -0.044 0.000 0.899 233 S HN 0.374 nan 8.310 nan 0.000 0.497 234 P HA -0.010 nan 4.420 nan 0.000 0.219 234 P C -0.089 177.333 177.300 0.202 0.000 1.146 234 P CA 0.704 63.911 63.100 0.179 0.000 0.808 234 P CB 0.114 31.919 31.700 0.174 0.000 0.779 235 S N -4.065 111.693 115.700 0.097 0.000 2.596 235 S HA 0.286 4.773 4.470 0.028 0.000 0.270 235 S C 0.708 175.330 174.600 0.036 0.000 1.155 235 S CA -0.787 57.464 58.200 0.085 0.000 0.827 235 S CB 1.083 64.329 63.200 0.078 0.000 1.130 235 S HN -0.236 nan 8.310 nan 0.000 0.467 236 V N 1.227 121.160 119.914 0.031 0.000 2.407 236 V HA -0.122 4.015 4.120 0.028 0.000 0.248 236 V C 2.692 178.776 176.094 -0.018 0.000 1.055 236 V CA 2.321 64.622 62.300 0.002 0.000 1.049 236 V CB -1.077 30.751 31.823 0.009 0.000 0.662 236 V HN 1.012 nan 8.190 nan 0.000 0.455 237 E N 0.211 120.420 120.200 0.014 0.000 2.118 237 E HA -0.225 4.141 4.350 0.028 0.000 0.195 237 E C 2.007 178.643 176.600 0.060 0.000 0.992 237 E CA 1.913 58.337 56.400 0.040 0.000 0.804 237 E CB -0.082 29.659 29.700 0.069 0.000 0.741 237 E HN 0.844 nan 8.360 nan 0.000 0.458 238 I N -2.782 117.817 120.570 0.047 0.000 3.860 238 I HA 0.119 4.305 4.170 0.028 0.000 0.319 238 I C 2.199 178.276 176.117 -0.067 0.000 1.279 238 I CA -0.074 61.282 61.300 0.095 0.000 1.220 238 I CB 0.021 38.052 38.000 0.052 0.000 1.027 238 I HN -0.113 nan 8.210 nan 0.000 0.428 239 R N 2.038 122.461 120.500 -0.129 0.000 2.103 239 R HA -0.107 4.250 4.340 0.028 0.000 0.242 239 R C -0.473 175.654 176.300 -0.288 0.000 1.142 239 R CA 2.200 58.195 56.100 -0.175 0.000 0.960 239 R CB -1.244 28.979 30.300 -0.128 0.000 0.858 239 R HN 0.329 nan 8.270 nan 0.000 0.439 240 P HA -0.127 nan 4.420 nan 0.000 0.221 240 P C 0.175 177.083 177.300 -0.654 0.000 1.145 240 P CA 1.288 63.969 63.100 -0.698 0.000 0.795 240 P CB 0.069 31.064 31.700 -1.174 0.000 0.775 241 F N -2.401 117.480 119.950 -0.116 0.000 2.682 241 F HA 0.219 4.763 4.527 0.028 0.000 0.308 241 F C 1.081 176.764 175.800 -0.194 0.000 1.093 241 F CA -0.757 57.164 58.000 -0.132 0.000 1.244 241 F CB -0.641 38.286 39.000 -0.122 0.000 1.052 241 F HN -0.247 nan 8.300 nan 0.000 0.573 242 L N 3.254 124.394 121.223 -0.139 0.000 2.461 242 L HA 0.102 4.459 4.340 0.028 0.000 0.272 242 L C -0.739 175.928 176.870 -0.339 0.000 1.197 242 L CA -1.153 53.505 54.840 -0.304 0.000 0.836 242 L CB 0.351 42.183 42.059 -0.380 0.000 1.105 242 L HN -0.098 nan 8.230 nan 0.000 0.477 243 P HA -0.002 nan 4.420 nan 0.000 0.231 243 P C -0.437 176.761 177.300 -0.169 0.000 1.168 243 P CA 0.856 63.767 63.100 -0.315 0.000 0.779 243 P CB 0.190 31.609 31.700 -0.469 0.000 0.844 244 F N -2.543 117.257 119.950 -0.250 0.000 2.711 244 F HA 0.569 5.113 4.527 0.027 0.000 0.313 244 F C -0.522 175.167 175.800 -0.185 0.000 1.141 244 F CA -2.045 55.826 58.000 -0.215 0.000 0.941 244 F CB 0.997 39.836 39.000 -0.270 0.000 1.349 244 F HN -0.447 nan 8.300 nan 0.000 0.464 245 K N 2.339 122.784 120.400 0.074 0.000 2.339 245 K HA 0.434 4.771 4.320 0.028 0.000 0.286 245 K C -1.170 175.476 176.600 0.077 0.000 1.050 245 K CA -0.314 55.973 56.287 -0.001 0.000 0.956 245 K CB 0.502 32.997 32.500 -0.007 0.000 0.990 245 K HN 0.780 nan 8.250 nan 0.000 0.475 246 L N 4.149 125.364 121.223 -0.013 0.000 2.350 246 L HA 0.229 4.586 4.340 0.028 0.000 0.275 246 L C 0.024 176.920 176.870 0.044 0.000 1.099 246 L CA -0.314 54.550 54.840 0.040 0.000 0.808 246 L CB 1.210 43.247 42.059 -0.036 0.000 1.149 246 L HN 0.656 nan 8.230 nan 0.000 0.442 247 E N 4.221 124.472 120.200 0.084 0.000 2.073 247 E HA 0.279 4.646 4.350 0.028 0.000 0.269 247 E C -2.396 174.250 176.600 0.077 0.000 0.917 247 E CA -1.978 54.461 56.400 0.064 0.000 0.757 247 E CB 1.096 30.851 29.700 0.092 0.000 1.111 247 E HN 0.284 nan 8.360 nan 0.000 0.410 248 P HA 0.000 nan 4.420 nan 0.000 0.271 248 P C -0.115 177.293 177.300 0.181 0.000 1.220 248 P CA 0.137 63.324 63.100 0.144 0.000 0.768 248 P CB 1.278 33.088 31.700 0.183 0.000 0.848 249 A N 4.109 127.081 122.820 0.253 0.000 2.095 249 A HA 0.115 4.451 4.320 0.028 0.000 0.212 249 A C 0.731 178.468 177.584 0.255 0.000 1.162 249 A CA 0.524 52.725 52.037 0.275 0.000 0.753 249 A CB -0.403 18.796 19.000 0.332 0.000 0.840 249 A HN 0.540 nan 8.150 nan 0.000 0.468 250 L N 1.170 122.525 121.223 0.221 0.000 2.307 250 L HA 0.598 4.955 4.340 0.028 0.000 0.284 250 L C -0.381 176.475 176.870 -0.023 0.000 1.023 250 L CA -0.364 54.469 54.840 -0.011 0.000 0.810 250 L CB 1.955 43.834 42.059 -0.300 0.000 1.231 250 L HN 0.261 nan 8.230 nan 0.000 0.423 251 S N 4.494 120.134 115.700 -0.099 0.000 2.632 251 S HA 0.785 5.272 4.470 0.028 0.000 0.289 251 S C -1.133 173.183 174.600 -0.473 0.000 1.115 251 S CA -0.873 57.182 58.200 -0.242 0.000 0.889 251 S CB 2.085 65.195 63.200 -0.151 0.000 1.116 251 S HN 0.615 nan 8.310 nan 0.000 0.486 252 L N 1.923 122.720 121.223 -0.709 0.000 2.406 252 L HA 0.632 4.989 4.340 0.028 0.000 0.272 252 L C -1.314 174.982 176.870 -0.956 0.000 0.980 252 L CA -0.066 54.364 54.840 -0.684 0.000 0.831 252 L CB 1.350 43.185 42.059 -0.373 0.000 1.253 252 L HN 0.936 nan 8.230 nan 0.000 0.406 253 H N 2.265 120.906 119.070 -0.714 0.000 2.894 253 H HA 0.746 5.319 4.556 0.028 0.000 0.368 253 H C -0.920 173.833 175.328 -0.959 0.000 1.181 253 H CA -0.662 54.874 56.048 -0.853 0.000 1.146 253 H CB 2.407 31.549 29.762 -1.034 0.000 1.839 253 H HN 0.610 nan 8.280 nan 0.000 0.557 254 T N -0.183 114.044 114.554 -0.546 0.000 2.671 254 T HA 0.429 4.796 4.350 0.028 0.000 0.300 254 T C -1.396 173.199 174.700 -0.175 0.000 1.238 254 T CA -0.830 61.052 62.100 -0.363 0.000 1.020 254 T CB 1.870 70.543 68.868 -0.324 0.000 1.503 254 T HN 0.552 nan 8.240 nan 0.000 0.497 255 K N 0.869 121.242 120.400 -0.045 0.000 2.395 255 K HA 0.661 4.998 4.320 0.028 0.000 0.247 255 K C -1.077 175.494 176.600 -0.048 0.000 0.973 255 K CA -0.947 55.342 56.287 0.003 0.000 0.828 255 K CB 2.252 34.815 32.500 0.106 0.000 1.272 255 K HN 0.366 nan 8.250 nan 0.000 0.439 256 V N 2.443 122.333 119.914 -0.040 0.000 2.450 256 V HA -0.027 4.110 4.120 0.028 0.000 0.281 256 V C 0.924 177.016 176.094 -0.004 0.000 1.019 256 V CA 0.599 62.874 62.300 -0.041 0.000 1.062 256 V CB 0.471 32.274 31.823 -0.035 0.000 0.979 256 V HN 1.019 nan 8.190 nan 0.000 0.477 257 A N 4.063 126.883 122.820 -0.000 0.000 2.115 257 A HA 0.206 4.543 4.320 0.028 0.000 0.211 257 A C 0.712 178.369 177.584 0.121 0.000 1.169 257 A CA 0.627 52.687 52.037 0.038 0.000 0.787 257 A CB 0.019 19.024 19.000 0.008 0.000 0.858 257 A HN 0.849 nan 8.150 nan 0.000 0.474 258 H N -2.037 117.025 119.070 -0.013 0.000 3.046 258 H HA 0.673 5.245 4.556 0.028 0.000 0.361 258 H C -1.867 173.483 175.328 0.036 0.000 1.235 258 H CA -1.444 54.611 56.048 0.012 0.000 1.146 258 H CB 1.397 31.165 29.762 0.010 0.000 1.859 258 H HN 0.163 nan 8.280 nan 0.000 0.548 259 I N 2.951 123.260 120.570 -0.434 0.000 2.722 259 I HA 0.512 4.698 4.170 0.028 0.000 0.295 259 I C -1.829 174.079 176.117 -0.348 0.000 1.161 259 I CA -0.258 60.884 61.300 -0.264 0.000 1.032 259 I CB 1.455 39.433 38.000 -0.036 0.000 1.244 259 I HN 0.802 nan 8.210 nan 0.000 0.421 260 K N 4.692 125.035 120.400 -0.096 0.000 2.575 260 K HA 0.500 4.837 4.320 0.028 0.000 0.279 260 K C -1.607 174.923 176.600 -0.118 0.000 0.969 260 K CA -1.010 55.235 56.287 -0.070 0.000 0.868 260 K CB 1.407 33.817 32.500 -0.149 0.000 1.457 260 K HN 0.539 nan 8.250 nan 0.000 0.426 261 Q N 1.339 120.898 119.800 -0.402 0.000 2.303 261 Q HA 0.382 4.738 4.340 0.028 0.000 0.257 261 Q C -1.155 174.641 176.000 -0.340 0.000 0.941 261 Q CA -0.891 54.497 55.803 -0.691 0.000 0.931 261 Q CB 1.948 30.120 28.738 -0.943 0.000 1.215 261 Q HN 0.390 nan 8.270 nan 0.000 0.437 262 V N 5.365 125.122 119.914 -0.261 0.000 2.417 262 V HA 0.326 4.462 4.120 0.028 0.000 0.291 262 V C 0.280 176.284 176.094 -0.150 0.000 1.024 262 V CA -0.816 61.396 62.300 -0.146 0.000 0.861 262 V CB 1.170 32.947 31.823 -0.077 0.000 0.985 262 V HN 0.717 nan 8.190 nan 0.000 0.436 263 I N 1.364 121.863 120.570 -0.119 0.000 2.948 263 I HA 0.202 4.389 4.170 0.028 0.000 0.290 263 I C 0.642 176.702 176.117 -0.096 0.000 1.226 263 I CA -0.219 61.018 61.300 -0.105 0.000 1.413 263 I CB 0.194 38.146 38.000 -0.080 0.000 1.352 263 I HN 0.628 nan 8.210 nan 0.000 0.597 264 K N 3.783 124.129 120.400 -0.090 0.000 2.504 264 K HA 0.138 4.474 4.320 0.028 0.000 0.278 264 K C 1.063 177.612 176.600 -0.084 0.000 1.025 264 K CA 1.138 57.373 56.287 -0.087 0.000 1.093 264 K CB -0.145 32.313 32.500 -0.070 0.000 0.873 264 K HN 1.086 nan 8.250 nan 0.000 0.483 265 G N 2.961 111.698 108.800 -0.105 0.000 2.195 265 G HA2 -0.224 3.753 3.960 0.028 0.000 0.246 265 G HA3 -0.224 3.753 3.960 0.028 0.000 0.246 265 G C -0.287 174.560 174.900 -0.088 0.000 0.984 265 G CA 0.177 45.218 45.100 -0.098 0.000 0.633 265 G HN 0.711 nan 8.290 nan 0.000 0.525 266 D N 0.782 121.135 120.400 -0.078 0.000 2.339 266 D HA 0.532 5.189 4.640 0.028 0.000 0.245 266 D C 0.968 177.245 176.300 -0.038 0.000 1.115 266 D CA 1.113 55.083 54.000 -0.049 0.000 0.917 266 D CB 1.042 41.820 40.800 -0.037 0.000 1.192 266 D HN 0.470 nan 8.370 nan 0.000 0.428 267 G N 0.624 109.419 108.800 -0.007 0.000 2.425 267 G HA2 0.543 4.520 3.960 0.028 0.000 0.302 267 G HA3 0.543 4.520 3.960 0.028 0.000 0.302 267 G C -0.730 174.213 174.900 0.072 0.000 1.159 267 G CA -0.425 44.689 45.100 0.024 0.000 0.865 267 G HN 0.352 nan 8.290 nan 0.000 0.515 268 I N 1.019 121.673 120.570 0.140 0.000 2.447 268 I HA 0.467 4.654 4.170 0.028 0.000 0.287 268 I C 0.538 176.722 176.117 0.111 0.000 1.023 268 I CA -0.099 61.285 61.300 0.140 0.000 1.083 268 I CB 0.559 38.693 38.000 0.222 0.000 1.245 268 I HN 0.784 nan 8.210 nan 0.000 0.434 269 S N 4.450 120.170 115.700 0.034 0.000 3.795 269 S HA -0.207 4.280 4.470 0.028 0.000 0.639 269 S C -0.600 174.003 174.600 0.005 0.000 2.014 269 S CA -0.090 58.093 58.200 -0.028 0.000 2.183 269 S CB -0.505 62.729 63.200 0.056 0.000 0.328 269 S HN 0.407 nan 8.310 nan 0.000 1.794 270 Y N 2.818 123.181 120.300 0.105 0.000 2.712 270 Y HA 0.147 4.713 4.550 0.028 0.000 0.333 270 Y C 1.649 177.598 175.900 0.080 0.000 1.225 270 Y CA 1.299 59.453 58.100 0.090 0.000 1.499 270 Y CB -0.229 38.290 38.460 0.098 0.000 1.288 270 Y HN 0.785 nan 8.280 nan 0.000 0.575 271 N N -1.190 117.663 118.700 0.254 0.000 2.753 271 N HA -0.229 4.527 4.740 0.028 0.000 0.251 271 N C -0.522 175.059 175.510 0.119 0.000 1.097 271 N CA 0.559 53.703 53.050 0.156 0.000 0.786 271 N CB -1.388 37.178 38.487 0.131 0.000 1.137 271 N HN 0.375 nan 8.380 nan 0.000 0.566 272 V N -1.577 118.407 119.914 0.117 0.000 5.691 272 V HA -0.305 3.832 4.120 0.028 0.000 0.288 272 V C 1.735 177.887 176.094 0.096 0.000 0.615 272 V CA 1.878 64.232 62.300 0.090 0.000 0.619 272 V CB -2.626 29.229 31.823 0.054 0.000 0.296 272 V HN 0.712 nan 8.190 nan 0.000 0.834 273 T N -3.449 111.186 114.554 0.134 0.000 3.113 273 T HA 0.126 4.493 4.350 0.028 0.000 0.256 273 T C 0.091 174.898 174.700 0.178 0.000 1.131 273 T CA 1.042 63.222 62.100 0.134 0.000 1.074 273 T CB 0.131 69.082 68.868 0.139 0.000 0.944 273 T HN 0.923 nan 8.240 nan 0.000 0.516 274 Y N 1.179 121.505 120.300 0.044 0.000 2.421 274 Y HA 0.621 5.188 4.550 0.028 0.000 0.339 274 Y C -0.772 175.135 175.900 0.012 0.000 0.996 274 Y CA -1.667 56.452 58.100 0.032 0.000 1.046 274 Y CB 1.453 39.938 38.460 0.042 0.000 1.226 274 Y HN -0.070 nan 8.280 nan 0.000 0.445 275 R N 2.879 123.032 120.500 -0.579 0.000 2.670 275 R HA 0.439 4.796 4.340 0.028 0.000 0.289 275 R C -0.551 175.243 176.300 -0.844 0.000 0.965 275 R CA -0.957 54.853 56.100 -0.483 0.000 0.899 275 R CB 1.782 31.927 30.300 -0.258 0.000 1.173 275 R HN 0.820 nan 8.270 nan 0.000 0.456 276 T N -0.052 114.221 114.554 -0.469 0.000 2.926 276 T HA 0.115 4.481 4.350 0.028 0.000 0.307 276 T C 0.838 175.377 174.700 -0.270 0.000 1.059 276 T CA -0.558 61.339 62.100 -0.338 0.000 1.122 276 T CB 0.889 69.670 68.868 -0.145 0.000 0.972 276 T HN 0.356 nan 8.240 nan 0.000 0.545 277 K N 1.023 121.302 120.400 -0.200 0.000 2.352 277 K HA 0.188 4.525 4.320 0.028 0.000 0.194 277 K C 1.287 177.841 176.600 -0.076 0.000 1.038 277 K CA 0.529 56.743 56.287 -0.122 0.000 1.023 277 K CB 0.104 32.566 32.500 -0.064 0.000 0.840 277 K HN 0.965 nan 8.250 nan 0.000 0.519 278 T N -2.667 111.840 114.554 -0.078 0.000 2.618 278 T HA 0.236 4.603 4.350 0.028 0.000 0.293 278 T C -0.846 173.801 174.700 -0.089 0.000 1.093 278 T CA -0.921 61.143 62.100 -0.060 0.000 1.061 278 T CB 1.615 70.472 68.868 -0.018 0.000 1.498 278 T HN -0.036 nan 8.240 nan 0.000 0.494 279 E N 0.640 120.787 120.200 -0.089 0.000 2.265 279 E HA 0.234 4.601 4.350 0.028 0.000 0.272 279 E C -0.693 175.807 176.600 -0.168 0.000 1.067 279 E CA -0.008 56.305 56.400 -0.145 0.000 0.900 279 E CB 0.227 29.832 29.700 -0.158 0.000 1.017 279 E HN 0.462 nan 8.360 nan 0.000 0.431 280 E N 3.842 123.919 120.200 -0.205 0.000 2.238 280 E HA 0.198 4.564 4.350 0.028 0.000 0.267 280 E C -1.297 175.195 176.600 -0.180 0.000 0.887 280 E CA -0.853 55.464 56.400 -0.139 0.000 0.769 280 E CB 1.030 30.580 29.700 -0.249 0.000 1.187 280 E HN 0.477 nan 8.360 nan 0.000 0.416 281 W N 3.669 125.035 121.300 0.109 0.000 2.419 281 W HA 0.190 4.866 4.660 0.027 0.000 0.312 281 W C -0.298 176.282 176.519 0.101 0.000 1.323 281 W CA -0.356 57.035 57.345 0.076 0.000 1.293 281 W CB 0.390 29.884 29.460 0.058 0.000 1.324 281 W HN 0.181 nan 8.180 nan 0.000 0.512 282 I N 4.139 124.840 120.570 0.218 0.000 2.389 282 I HA 0.452 4.639 4.170 0.028 0.000 0.288 282 I C 0.331 176.503 176.117 0.091 0.000 0.999 282 I CA -1.251 60.132 61.300 0.139 0.000 1.129 282 I CB 0.453 38.495 38.000 0.070 0.000 1.288 282 I HN 0.431 nan 8.210 nan 0.000 0.444 283 A N 5.079 127.946 122.820 0.079 0.000 2.306 283 A HA 0.867 5.204 4.320 0.028 0.000 0.330 283 A C -0.064 177.524 177.584 0.007 0.000 1.146 283 A CA -0.342 51.708 52.037 0.021 0.000 0.827 283 A CB 0.908 19.914 19.000 0.009 0.000 1.178 283 A HN 0.662 nan 8.150 nan 0.000 0.490 284 T N 1.016 115.564 114.554 -0.011 0.000 2.861 284 T HA 0.583 4.950 4.350 0.028 0.000 0.287 284 T C -0.349 174.275 174.700 -0.127 0.000 1.003 284 T CA -0.321 61.755 62.100 -0.041 0.000 0.977 284 T CB 1.223 70.116 68.868 0.042 0.000 0.996 284 T HN 1.309 nan 8.240 nan 0.000 0.448 285 V N -0.129 119.604 119.914 -0.302 0.000 2.864 285 V HA 0.971 5.108 4.120 0.028 0.000 0.314 285 V C 0.043 175.930 176.094 -0.346 0.000 1.073 285 V CA -1.387 60.685 62.300 -0.381 0.000 0.956 285 V CB 1.595 33.038 31.823 -0.634 0.000 1.023 285 V HN 0.986 nan 8.190 nan 0.000 0.435 286 A N 4.635 127.320 122.820 -0.226 0.000 3.157 286 A HA 0.770 5.106 4.320 0.028 0.000 0.276 286 A C -0.258 177.240 177.584 -0.145 0.000 1.524 286 A CA -0.158 51.799 52.037 -0.133 0.000 1.236 286 A CB -0.979 17.994 19.000 -0.045 0.000 1.173 286 A HN 1.173 nan 8.150 nan 0.000 0.595 287 I N -0.198 120.245 120.570 -0.212 0.000 2.841 287 I HA 0.744 4.931 4.170 0.028 0.000 0.298 287 I C -0.033 176.126 176.117 0.070 0.000 1.304 287 I CA -0.346 60.898 61.300 -0.093 0.000 1.019 287 I CB 2.251 40.160 38.000 -0.153 0.000 1.282 287 I HN 0.477 nan 8.210 nan 0.000 0.432 288 G N 3.460 112.361 108.800 0.168 0.000 2.634 288 G HA2 0.189 4.166 3.960 0.028 0.000 0.309 288 G HA3 0.189 4.166 3.960 0.028 0.000 0.309 288 G C -0.646 174.400 174.900 0.244 0.000 1.299 288 G CA 0.019 45.268 45.100 0.248 0.000 0.798 288 G HN 0.720 nan 8.290 nan 0.000 0.490 289 Y N -1.059 119.390 120.300 0.249 0.000 2.497 289 Y HA 0.355 4.921 4.550 0.026 0.000 0.292 289 Y C 2.451 178.443 175.900 0.153 0.000 1.137 289 Y CA 1.267 59.476 58.100 0.181 0.000 1.285 289 Y CB -0.665 37.867 38.460 0.119 0.000 0.991 289 Y HN 0.404 nan 8.280 nan 0.000 0.556 290 A N 0.654 123.485 122.820 0.019 0.000 2.119 290 A HA -0.102 4.235 4.320 0.028 0.000 0.217 290 A C 1.546 179.221 177.584 0.153 0.000 1.153 290 A CA 1.379 53.480 52.037 0.106 0.000 0.692 290 A CB -0.538 18.471 19.000 0.016 0.000 0.799 290 A HN 0.518 nan 8.150 nan 0.000 0.458 291 D N -1.165 119.326 120.400 0.153 0.000 2.340 291 D HA 0.213 4.870 4.640 0.028 0.000 0.220 291 D C 1.319 177.739 176.300 0.200 0.000 1.039 291 D CA 1.070 55.169 54.000 0.165 0.000 0.866 291 D CB 0.298 41.180 40.800 0.136 0.000 0.913 291 D HN 0.586 nan 8.370 nan 0.000 0.523 292 G N 0.711 109.646 108.800 0.224 0.000 2.179 292 G HA2 -0.219 3.758 3.960 0.028 0.000 0.220 292 G HA3 -0.219 3.758 3.960 0.028 0.000 0.220 292 G C -0.131 174.884 174.900 0.191 0.000 0.990 292 G CA -0.321 44.888 45.100 0.181 0.000 0.646 292 G HN 0.323 nan 8.290 nan 0.000 0.517 293 W N 3.273 124.626 121.300 0.089 0.000 2.318 293 W HA 0.621 5.296 4.660 0.026 0.000 0.362 293 W C -0.012 176.568 176.519 0.101 0.000 0.978 293 W CA -0.493 56.891 57.345 0.065 0.000 1.509 293 W CB -0.230 29.298 29.460 0.113 0.000 1.437 293 W HN 0.075 nan 8.180 nan 0.000 0.361 294 L N 4.914 126.007 121.223 -0.216 0.000 2.439 294 L HA 0.307 4.664 4.340 0.028 0.000 0.259 294 L C 1.869 178.684 176.870 -0.091 0.000 1.129 294 L CA -0.639 54.163 54.840 -0.063 0.000 0.803 294 L CB 0.789 42.769 42.059 -0.132 0.000 1.161 294 L HN 0.334 nan 8.230 nan 0.000 0.462 295 R N 0.477 120.960 120.500 -0.027 0.000 2.152 295 R HA -0.142 4.215 4.340 0.028 0.000 0.232 295 R C 1.947 178.225 176.300 -0.037 0.000 1.117 295 R CA 1.310 57.411 56.100 0.002 0.000 0.981 295 R CB -0.244 30.022 30.300 -0.057 0.000 0.870 295 R HN 0.551 nan 8.270 nan 0.000 0.451 296 R N 0.620 121.067 120.500 -0.088 0.000 2.339 296 R HA -0.046 4.311 4.340 0.028 0.000 0.199 296 R C 1.281 177.571 176.300 -0.016 0.000 1.018 296 R CA 0.862 56.924 56.100 -0.062 0.000 1.036 296 R CB -0.272 29.967 30.300 -0.100 0.000 0.899 296 R HN 0.229 nan 8.270 nan 0.000 0.473 297 L N 1.255 122.390 121.223 -0.148 0.000 2.591 297 L HA 0.057 4.414 4.340 0.028 0.000 0.228 297 L C 1.075 177.931 176.870 -0.023 0.000 1.133 297 L CA -0.014 54.718 54.840 -0.181 0.000 0.880 297 L CB -0.155 41.465 42.059 -0.731 0.000 1.033 297 L HN 0.314 nan 8.230 nan 0.000 0.450 298 Q N 0.487 120.311 119.800 0.040 0.000 2.283 298 Q HA 0.085 4.442 4.340 0.028 0.000 0.301 298 Q C 1.249 177.340 176.000 0.151 0.000 1.063 298 Q CA 1.130 56.973 55.803 0.068 0.000 0.952 298 Q CB 0.401 29.190 28.738 0.085 0.000 1.166 298 Q HN 0.372 nan 8.270 nan 0.000 0.381 299 G N 3.390 112.234 108.800 0.073 0.000 2.253 299 G HA2 -0.336 3.641 3.960 0.028 0.000 0.251 299 G HA3 -0.336 3.641 3.960 0.028 0.000 0.251 299 G C -0.187 174.670 174.900 -0.072 0.000 0.998 299 G CA 0.029 45.191 45.100 0.102 0.000 0.621 299 G HN 0.666 nan 8.290 nan 0.000 0.524 300 F N 2.701 122.330 119.950 -0.535 0.000 2.506 300 F HA 0.510 5.055 4.527 0.029 0.000 0.351 300 F C 0.697 176.289 175.800 -0.347 0.000 1.136 300 F CA -0.301 57.176 58.000 -0.872 0.000 1.298 300 F CB 0.578 39.055 39.000 -0.872 0.000 1.145 300 F HN 0.212 nan 8.300 nan 0.000 0.593 301 E N 5.021 124.489 120.200 -1.220 0.000 2.134 301 E HA 0.405 4.771 4.350 0.028 0.000 0.278 301 E C -0.487 175.686 176.600 -0.712 0.000 0.959 301 E CA -0.793 55.186 56.400 -0.702 0.000 0.783 301 E CB 1.598 30.995 29.700 -0.505 0.000 1.095 301 E HN 0.546 nan 8.360 nan 0.000 0.399 302 V N 1.079 120.837 119.914 -0.260 0.000 3.513 302 V HA 0.508 4.645 4.120 0.028 0.000 0.297 302 V C -0.114 175.915 176.094 -0.109 0.000 1.058 302 V CA -0.932 61.311 62.300 -0.095 0.000 1.003 302 V CB 0.670 32.523 31.823 0.051 0.000 1.236 302 V HN 0.500 nan 8.190 nan 0.000 0.436 303 L N 1.014 122.194 121.223 -0.072 0.000 2.307 303 L HA 0.705 5.062 4.340 0.028 0.000 0.284 303 L C -0.972 175.866 176.870 -0.054 0.000 1.023 303 L CA -0.596 54.204 54.840 -0.067 0.000 0.810 303 L CB 1.789 43.817 42.059 -0.051 0.000 1.231 303 L HN 0.514 nan 8.230 nan 0.000 0.423 304 V N 2.906 122.786 119.914 -0.057 0.000 2.569 304 V HA 0.321 4.457 4.120 0.028 0.000 0.301 304 V C -0.134 175.927 176.094 -0.054 0.000 1.044 304 V CA -0.811 61.456 62.300 -0.054 0.000 0.874 304 V CB 1.605 33.394 31.823 -0.056 0.000 1.002 304 V HN 0.855 nan 8.190 nan 0.000 0.424 305 N N 3.687 122.358 118.700 -0.047 0.000 2.727 305 N HA -0.214 4.543 4.740 0.028 0.000 0.249 305 N C 1.231 176.718 175.510 -0.038 0.000 1.048 305 N CA 1.749 54.772 53.050 -0.044 0.000 0.714 305 N CB -0.948 37.505 38.487 -0.056 0.000 0.959 305 N HN 1.637 nan 8.380 nan 0.000 0.544 306 G N -1.538 107.244 108.800 -0.030 0.000 2.184 306 G HA2 -0.364 3.613 3.960 0.028 0.000 0.264 306 G HA3 -0.364 3.613 3.960 0.028 0.000 0.264 306 G C 0.047 174.927 174.900 -0.034 0.000 0.975 306 G CA 1.016 46.102 45.100 -0.023 0.000 0.642 306 G HN 0.542 nan 8.290 nan 0.000 0.536 307 K N 0.138 120.509 120.400 -0.048 0.000 2.207 307 K HA 0.543 4.880 4.320 0.028 0.000 0.255 307 K C 0.383 176.935 176.600 -0.079 0.000 0.941 307 K CA -0.890 55.361 56.287 -0.060 0.000 0.825 307 K CB 1.441 33.902 32.500 -0.065 0.000 1.119 307 K HN 0.142 nan 8.250 nan 0.000 0.430 308 R N 1.615 122.059 120.500 -0.094 0.000 2.347 308 R HA 0.215 4.572 4.340 0.028 0.000 0.304 308 R C -0.223 175.994 176.300 -0.137 0.000 1.072 308 R CA -0.397 55.622 56.100 -0.134 0.000 0.980 308 R CB 0.616 30.823 30.300 -0.156 0.000 0.986 308 R HN 0.398 nan 8.270 nan 0.000 0.448 309 V N 0.928 120.755 119.914 -0.145 0.000 2.962 309 V HA 0.649 4.786 4.120 0.028 0.000 0.313 309 V C -2.588 173.428 176.094 -0.129 0.000 1.099 309 V CA -2.816 59.407 62.300 -0.129 0.000 0.971 309 V CB 2.200 33.966 31.823 -0.095 0.000 1.028 309 V HN 0.647 nan 8.190 nan 0.000 0.430 310 P HA 0.486 nan 4.420 nan 0.000 0.288 310 P C -0.373 176.901 177.300 -0.043 0.000 1.267 310 P CA -0.400 62.645 63.100 -0.092 0.000 0.815 310 P CB 1.391 33.059 31.700 -0.054 0.000 0.989 311 I N 2.764 123.304 120.570 -0.048 0.000 2.533 311 I HA 0.078 4.264 4.170 0.028 0.000 0.284 311 I C 0.813 176.884 176.117 -0.076 0.000 1.109 311 I CA -0.100 61.187 61.300 -0.022 0.000 1.412 311 I CB 0.542 38.461 38.000 -0.136 0.000 1.396 311 I HN 0.149 nan 8.210 nan 0.000 0.543 312 V N 3.299 123.141 119.914 -0.120 0.000 2.680 312 V HA 1.001 5.137 4.120 0.028 0.000 0.309 312 V C 0.298 176.302 176.094 -0.149 0.000 1.052 312 V CA -0.294 61.787 62.300 -0.364 0.000 0.908 312 V CB 0.937 32.150 31.823 -1.016 0.000 1.001 312 V HN 1.096 nan 8.190 nan 0.000 0.431 313 G N 2.904 111.681 108.800 -0.038 0.000 2.880 313 G HA2 -0.146 3.830 3.960 0.028 0.000 0.617 313 G HA3 -0.146 3.830 3.960 0.028 0.000 0.617 313 G C -0.240 174.739 174.900 0.133 0.000 1.493 313 G CA -0.419 44.756 45.100 0.125 0.000 0.916 313 G HN 1.089 nan 8.290 nan 0.000 0.553 314 R N -0.708 119.896 120.500 0.174 0.000 2.570 314 R HA 0.246 4.602 4.340 0.028 0.000 0.277 314 R C 0.796 177.243 176.300 0.244 0.000 1.039 314 R CA -0.322 55.902 56.100 0.207 0.000 1.065 314 R CB 0.497 30.959 30.300 0.270 0.000 0.964 314 R HN 0.489 nan 8.270 nan 0.000 0.428 315 V N 3.256 123.325 119.914 0.258 0.000 2.637 315 V HA 0.044 4.181 4.120 0.028 0.000 0.296 315 V C 1.266 177.625 176.094 0.442 0.000 1.046 315 V CA 0.125 62.634 62.300 0.348 0.000 1.066 315 V CB 1.163 33.190 31.823 0.340 0.000 0.968 315 V HN 0.942 nan 8.190 nan 0.000 0.483 316 T N 1.700 116.477 114.554 0.372 0.000 2.889 316 T HA 0.387 4.754 4.350 0.028 0.000 0.278 316 T C 1.059 175.691 174.700 -0.113 0.000 0.995 316 T CA -0.533 61.766 62.100 0.331 0.000 0.966 316 T CB 1.172 70.195 68.868 0.258 0.000 1.237 316 T HN 0.509 nan 8.240 nan 0.000 0.591 317 M N 0.289 119.624 119.600 -0.443 0.000 2.213 317 M HA -0.069 4.427 4.480 0.028 0.000 0.263 317 M C 0.185 176.232 176.300 -0.422 0.000 1.062 317 M CA 1.913 56.588 55.300 -1.041 0.000 1.105 317 M CB -0.176 32.107 32.600 -0.528 0.000 1.385 317 M HN 0.637 nan 8.290 nan 0.000 0.417 318 D N -0.999 119.308 120.400 -0.156 0.000 2.525 318 D HA 0.193 4.849 4.640 0.028 0.000 0.231 318 D C -0.295 175.992 176.300 -0.022 0.000 1.216 318 D CA 0.120 54.084 54.000 -0.060 0.000 0.813 318 D CB 0.764 41.542 40.800 -0.038 0.000 1.108 318 D HN 0.414 nan 8.370 nan 0.000 0.524 319 Q N -0.022 119.791 119.800 0.021 0.000 2.482 319 Q HA 0.543 4.899 4.340 0.028 0.000 0.286 319 Q C -1.349 174.743 176.000 0.154 0.000 1.007 319 Q CA -0.942 54.858 55.803 -0.005 0.000 0.801 319 Q CB 2.893 31.623 28.738 -0.015 0.000 1.455 319 Q HN 0.079 nan 8.270 nan 0.000 0.398 320 F N -1.536 118.431 119.950 0.027 0.000 2.685 320 F HA 0.858 5.401 4.527 0.027 0.000 0.315 320 F C -1.490 174.323 175.800 0.023 0.000 1.126 320 F CA -1.325 56.708 58.000 0.055 0.000 0.950 320 F CB 1.285 40.354 39.000 0.115 0.000 1.360 320 F HN 0.366 nan 8.300 nan 0.000 0.469 321 M N 2.170 121.996 119.600 0.377 0.000 2.598 321 M HA 0.685 5.182 4.480 0.028 0.000 0.317 321 M C -1.219 175.223 176.300 0.237 0.000 1.179 321 M CA -0.463 54.954 55.300 0.195 0.000 0.936 321 M CB 2.220 34.885 32.600 0.107 0.000 1.713 321 M HN 0.581 nan 8.290 nan 0.000 0.460 322 I N 0.069 120.725 120.570 0.143 0.000 2.686 322 I HA 0.300 4.487 4.170 0.028 0.000 0.295 322 I C -0.845 175.347 176.117 0.126 0.000 1.114 322 I CA -0.655 60.719 61.300 0.124 0.000 1.038 322 I CB 2.165 40.241 38.000 0.127 0.000 1.238 322 I HN 0.621 nan 8.210 nan 0.000 0.420 323 H N 6.594 125.652 119.070 -0.019 0.000 2.640 323 H HA 0.538 5.111 4.556 0.028 0.000 0.297 323 H C -1.393 173.964 175.328 0.049 0.000 1.073 323 H CA -0.662 55.398 56.048 0.021 0.000 1.305 323 H CB 0.789 30.549 29.762 -0.003 0.000 1.404 323 H HN 0.432 nan 8.280 nan 0.000 0.459 324 L N 7.413 128.740 121.223 0.174 0.000 2.334 324 L HA 0.280 4.637 4.340 0.028 0.000 0.275 324 L C -1.279 175.613 176.870 0.037 0.000 1.036 324 L CA -2.113 52.739 54.840 0.019 0.000 0.807 324 L CB 1.928 44.018 42.059 0.051 0.000 1.231 324 L HN 0.623 nan 8.230 nan 0.000 0.438 325 P HA -0.013 nan 4.420 nan 0.000 0.222 325 P C -0.021 177.333 177.300 0.089 0.000 1.153 325 P CA 0.544 63.657 63.100 0.021 0.000 0.798 325 P CB 0.341 32.016 31.700 -0.042 0.000 0.796 326 C N -0.702 118.552 119.300 -0.076 0.000 2.994 326 C HA 0.409 4.885 4.460 0.028 0.000 0.304 326 C C 0.201 174.744 174.990 -0.744 0.000 1.273 326 C CA -1.038 57.782 59.018 -0.331 0.000 1.537 326 C CB 1.799 29.405 27.740 -0.223 0.000 2.001 326 C HN 0.162 nan 8.230 nan 0.000 0.471 327 E N 1.038 120.387 120.200 -1.417 0.000 2.414 327 E HA 0.365 4.732 4.350 0.028 0.000 0.263 327 E C -0.285 175.943 176.600 -0.620 0.000 1.000 327 E CA 0.065 55.603 56.400 -1.436 0.000 0.914 327 E CB 0.604 29.387 29.700 -1.529 0.000 0.948 327 E HN 0.588 nan 8.360 nan 0.000 0.444 328 V N 1.307 120.981 119.914 -0.401 0.000 3.126 328 V HA 0.700 4.837 4.120 0.028 0.000 0.314 328 V C -2.611 173.383 176.094 -0.168 0.000 1.138 328 V CA -2.342 59.819 62.300 -0.232 0.000 1.034 328 V CB 1.270 32.998 31.823 -0.157 0.000 1.075 328 V HN 0.627 nan 8.190 nan 0.000 0.442 329 P HA 0.438 nan 4.420 nan 0.000 0.274 329 P C -0.436 176.838 177.300 -0.042 0.000 1.231 329 P CA -0.457 62.601 63.100 -0.069 0.000 0.790 329 P CB 0.403 32.071 31.700 -0.053 0.000 0.951 330 L N 1.234 122.448 121.223 -0.016 0.000 2.483 330 L HA 0.223 4.580 4.340 0.028 0.000 0.276 330 L C 1.754 178.626 176.870 0.003 0.000 1.213 330 L CA 1.061 55.905 54.840 0.007 0.000 0.843 330 L CB -0.722 41.357 42.059 0.033 0.000 1.107 330 L HN 0.835 nan 8.230 nan 0.000 0.487 331 G N 1.292 110.098 108.800 0.011 0.000 2.176 331 G HA2 -0.259 3.718 3.960 0.028 0.000 0.253 331 G HA3 -0.259 3.718 3.960 0.028 0.000 0.253 331 G C 0.420 175.329 174.900 0.015 0.000 0.979 331 G CA 0.131 45.243 45.100 0.020 0.000 0.641 331 G HN 0.576 nan 8.290 nan 0.000 0.530 332 T N 1.462 116.010 114.554 -0.009 0.000 2.928 332 T HA 0.335 4.702 4.350 0.028 0.000 0.305 332 T C 0.659 175.350 174.700 -0.015 0.000 1.035 332 T CA 0.569 62.657 62.100 -0.020 0.000 1.145 332 T CB 1.160 70.001 68.868 -0.045 0.000 0.963 332 T HN 0.476 nan 8.240 nan 0.000 0.545 333 K N 2.624 123.018 120.400 -0.010 0.000 2.401 333 K HA 0.287 4.624 4.320 0.028 0.000 0.278 333 K C -1.057 175.513 176.600 -0.051 0.000 1.018 333 K CA -0.285 55.990 56.287 -0.021 0.000 0.981 333 K CB 0.322 32.808 32.500 -0.023 0.000 0.933 333 K HN 0.311 nan 8.250 nan 0.000 0.477 334 V N 3.706 123.570 119.914 -0.083 0.000 2.483 334 V HA 0.225 4.361 4.120 0.028 0.000 0.297 334 V C -0.566 175.466 176.094 -0.104 0.000 1.027 334 V CA -0.845 61.397 62.300 -0.097 0.000 0.855 334 V CB 1.895 33.633 31.823 -0.141 0.000 0.995 334 V HN 0.827 nan 8.190 nan 0.000 0.424 335 T N 5.771 120.289 114.554 -0.060 0.000 2.779 335 T HA 0.503 4.870 4.350 0.028 0.000 0.280 335 T C 0.437 175.050 174.700 -0.145 0.000 0.987 335 T CA -0.195 61.869 62.100 -0.061 0.000 0.966 335 T CB 1.736 70.646 68.868 0.070 0.000 0.933 335 T HN 0.332 nan 8.240 nan 0.000 0.442 336 L N 3.152 124.215 121.223 -0.267 0.000 2.362 336 L HA 0.505 4.861 4.340 0.028 0.000 0.204 336 L C 0.257 177.093 176.870 -0.056 0.000 1.060 336 L CA 1.013 55.715 54.840 -0.231 0.000 0.827 336 L CB 0.185 41.838 42.059 -0.676 0.000 1.027 336 L HN 0.592 nan 8.230 nan 0.000 0.474 337 I N -0.888 119.554 120.570 -0.213 0.000 2.499 337 I HA 0.622 4.809 4.170 0.028 0.000 0.288 337 I C 0.146 176.072 176.117 -0.319 0.000 1.048 337 I CA -0.418 60.755 61.300 -0.212 0.000 1.062 337 I CB 1.586 39.501 38.000 -0.141 0.000 1.238 337 I HN 0.169 nan 8.210 nan 0.000 0.426 338 G N 4.896 113.461 108.800 -0.391 0.000 2.315 338 G HA2 0.038 4.015 3.960 0.028 0.000 0.296 338 G HA3 0.038 4.015 3.960 0.028 0.000 0.296 338 G C -1.683 173.163 174.900 -0.090 0.000 1.289 338 G CA -1.011 43.988 45.100 -0.169 0.000 0.996 338 G HN 0.689 nan 8.290 nan 0.000 0.487 339 R N 0.208 120.847 120.500 0.232 0.000 2.460 339 R HA 0.686 5.043 4.340 0.028 0.000 0.303 339 R C -0.757 175.627 176.300 0.140 0.000 0.968 339 R CA -0.469 55.792 56.100 0.269 0.000 0.889 339 R CB 1.082 31.572 30.300 0.317 0.000 1.123 339 R HN 0.531 nan 8.270 nan 0.000 0.455 340 Q N 2.868 122.724 119.800 0.093 0.000 2.294 340 Q HA 0.291 4.647 4.340 0.028 0.000 0.264 340 Q C -0.105 175.921 176.000 0.043 0.000 0.992 340 Q CA -0.011 55.822 55.803 0.050 0.000 0.747 340 Q CB 2.181 30.930 28.738 0.019 0.000 1.262 340 Q HN 1.051 nan 8.270 nan 0.000 0.452 341 G N 3.213 112.036 108.800 0.038 0.000 2.561 341 G HA2 -0.351 3.626 3.960 0.028 0.000 0.289 341 G HA3 -0.351 3.626 3.960 0.028 0.000 0.289 341 G C 0.258 175.181 174.900 0.039 0.000 1.169 341 G CA 0.496 45.613 45.100 0.027 0.000 0.980 341 G HN 0.671 nan 8.290 nan 0.000 0.550 342 D N 2.062 122.481 120.400 0.031 0.000 2.323 342 D HA 0.156 4.813 4.640 0.028 0.000 0.209 342 D C 0.888 177.223 176.300 0.058 0.000 0.973 342 D CA 0.752 54.773 54.000 0.036 0.000 0.874 342 D CB 0.068 40.880 40.800 0.020 0.000 0.930 342 D HN 0.450 nan 8.370 nan 0.000 0.521 343 E N 0.337 120.572 120.200 0.059 0.000 2.301 343 E HA 0.206 4.573 4.350 0.028 0.000 0.275 343 E C -0.751 175.934 176.600 0.141 0.000 1.030 343 E CA -0.420 56.022 56.400 0.069 0.000 0.852 343 E CB 1.354 31.065 29.700 0.020 0.000 1.060 343 E HN 0.102 nan 8.360 nan 0.000 0.401 344 Y N 1.953 122.261 120.300 0.013 0.000 2.354 344 Y HA 0.376 4.943 4.550 0.028 0.000 0.330 344 Y C -1.029 174.895 175.900 0.041 0.000 1.011 344 Y CA -0.662 57.454 58.100 0.027 0.000 1.099 344 Y CB 0.910 39.386 38.460 0.027 0.000 1.179 344 Y HN 0.415 nan 8.280 nan 0.000 0.442 345 I N 6.302 126.532 120.570 -0.567 0.000 2.312 345 I HA 0.310 4.497 4.170 0.028 0.000 0.290 345 I C -0.002 175.704 176.117 -0.685 0.000 1.008 345 I CA -0.554 60.517 61.300 -0.382 0.000 1.226 345 I CB 1.146 39.079 38.000 -0.113 0.000 1.371 345 I HN 0.674 nan 8.210 nan 0.000 0.468 346 S N 4.593 120.109 115.700 -0.307 0.000 2.632 346 S HA 0.475 4.962 4.470 0.028 0.000 0.271 346 S C 1.209 175.800 174.600 -0.017 0.000 1.260 346 S CA -0.265 57.898 58.200 -0.060 0.000 1.010 346 S CB 1.911 65.251 63.200 0.233 0.000 0.965 346 S HN 0.703 nan 8.310 nan 0.000 0.534 347 A N 1.973 124.805 122.820 0.021 0.000 1.978 347 A HA -0.040 4.297 4.320 0.028 0.000 0.220 347 A C 2.155 179.739 177.584 -0.001 0.000 1.170 347 A CA 2.158 54.196 52.037 0.002 0.000 0.636 347 A CB -1.827 17.186 19.000 0.022 0.000 0.810 347 A HN 0.899 nan 8.150 nan 0.000 0.448 348 T N -0.618 113.959 114.554 0.039 0.000 2.708 348 T HA -0.169 4.198 4.350 0.028 0.000 0.266 348 T C 1.851 176.574 174.700 0.038 0.000 1.037 348 T CA 1.546 63.671 62.100 0.042 0.000 1.146 348 T CB -0.213 68.692 68.868 0.061 0.000 0.865 348 T HN 0.721 nan 8.240 nan 0.000 0.435 349 E N 0.395 120.635 120.200 0.067 0.000 2.077 349 E HA -0.133 4.234 4.350 0.028 0.000 0.193 349 E C 2.237 178.875 176.600 0.063 0.000 0.989 349 E CA 1.051 57.526 56.400 0.125 0.000 0.800 349 E CB -0.076 29.742 29.700 0.196 0.000 0.746 349 E HN 0.260 nan 8.360 nan 0.000 0.452 350 V N 1.238 121.079 119.914 -0.122 0.000 2.332 350 V HA -0.294 3.843 4.120 0.028 0.000 0.248 350 V C 2.448 178.344 176.094 -0.330 0.000 1.055 350 V CA 1.885 63.866 62.300 -0.533 0.000 1.038 350 V CB -0.840 30.698 31.823 -0.476 0.000 0.651 350 V HN 0.427 nan 8.190 nan 0.000 0.450 351 A N -0.575 122.149 122.820 -0.160 0.000 1.902 351 A HA -0.239 4.098 4.320 0.028 0.000 0.217 351 A C 2.206 179.755 177.584 -0.059 0.000 1.181 351 A CA 1.880 53.856 52.037 -0.102 0.000 0.623 351 A CB -0.467 18.513 19.000 -0.033 0.000 0.818 351 A HN 0.605 nan 8.150 nan 0.000 0.443 352 E N -1.768 118.427 120.200 -0.009 0.000 2.072 352 E HA -0.197 4.170 4.350 0.028 0.000 0.191 352 E C 1.845 178.456 176.600 0.019 0.000 0.985 352 E CA 1.348 57.759 56.400 0.018 0.000 0.801 352 E CB -0.287 29.447 29.700 0.057 0.000 0.750 352 E HN 0.763 nan 8.360 nan 0.000 0.452 353 Y N 0.984 121.249 120.300 -0.057 0.000 2.224 353 Y HA -0.210 4.356 4.550 0.027 0.000 0.289 353 Y C 2.245 178.075 175.900 -0.117 0.000 1.146 353 Y CA 1.582 59.658 58.100 -0.040 0.000 1.182 353 Y CB 0.080 38.553 38.460 0.022 0.000 0.983 353 Y HN -0.091 nan 8.280 nan 0.000 0.524 354 S N -0.588 115.080 115.700 -0.053 0.000 2.522 354 S HA 0.097 4.584 4.470 0.028 0.000 0.227 354 S C 1.312 175.831 174.600 -0.135 0.000 0.986 354 S CA 0.777 58.900 58.200 -0.127 0.000 0.929 354 S CB -0.606 62.479 63.200 -0.192 0.000 0.769 354 S HN 0.801 nan 8.310 nan 0.000 0.529 355 G N 1.588 110.317 108.800 -0.118 0.000 2.225 355 G HA2 -0.228 3.748 3.960 0.028 0.000 0.264 355 G HA3 -0.228 3.748 3.960 0.028 0.000 0.264 355 G C 0.101 174.957 174.900 -0.073 0.000 1.060 355 G CA 0.646 45.689 45.100 -0.095 0.000 0.833 355 G HN 0.550 nan 8.290 nan 0.000 0.498 356 T N -1.101 113.414 114.554 -0.065 0.000 2.565 356 T HA 0.796 5.162 4.350 0.028 0.000 0.266 356 T C 0.063 174.755 174.700 -0.013 0.000 0.905 356 T CA -0.020 62.052 62.100 -0.046 0.000 1.122 356 T CB 1.043 69.874 68.868 -0.062 0.000 1.437 356 T HN 1.149 nan 8.240 nan 0.000 0.506 357 I N 0.525 121.105 120.570 0.017 0.000 2.846 357 I HA 0.576 4.763 4.170 0.028 0.000 0.307 357 I C 1.033 177.218 176.117 0.113 0.000 1.053 357 I CA -1.187 60.166 61.300 0.087 0.000 1.050 357 I CB 2.022 40.112 38.000 0.150 0.000 1.239 357 I HN 0.705 nan 8.210 nan 0.000 0.439 358 N N 2.400 121.179 118.700 0.132 0.000 2.149 358 N HA -0.280 4.477 4.740 0.028 0.000 0.188 358 N C 1.328 176.895 175.510 0.096 0.000 1.019 358 N CA 1.786 54.879 53.050 0.071 0.000 0.857 358 N CB -1.044 37.461 38.487 0.029 0.000 0.997 358 N HN 0.798 nan 8.380 nan 0.000 0.426 359 Y N 0.751 121.074 120.300 0.038 0.000 2.139 359 Y HA -0.209 4.356 4.550 0.026 0.000 0.282 359 Y C 2.724 178.585 175.900 -0.064 0.000 1.179 359 Y CA 1.918 60.020 58.100 0.003 0.000 1.161 359 Y CB -0.485 37.956 38.460 -0.032 0.000 0.970 359 Y HN 0.319 nan 8.280 nan 0.000 0.511 360 E N -0.158 120.115 120.200 0.123 0.000 2.158 360 E HA -0.143 4.224 4.350 0.028 0.000 0.191 360 E C 1.988 178.581 176.600 -0.011 0.000 0.982 360 E CA 0.812 57.225 56.400 0.021 0.000 0.823 360 E CB -0.023 29.673 29.700 -0.008 0.000 0.766 360 E HN 0.270 nan 8.360 nan 0.000 0.468 361 I N 2.230 122.790 120.570 -0.018 0.000 2.127 361 I HA -0.286 3.901 4.170 0.028 0.000 0.241 361 I C 2.672 178.774 176.117 -0.024 0.000 1.075 361 I CA 1.295 62.561 61.300 -0.055 0.000 1.334 361 I CB -1.279 36.671 38.000 -0.083 0.000 1.040 361 I HN 0.369 nan 8.210 nan 0.000 0.405 362 I N -1.539 119.027 120.570 -0.008 0.000 2.286 362 I HA -0.174 4.013 4.170 0.028 0.000 0.245 362 I C 2.285 178.389 176.117 -0.022 0.000 1.104 362 I CA 1.518 62.807 61.300 -0.019 0.000 1.397 362 I CB -1.248 36.757 38.000 0.008 0.000 1.072 362 I HN 0.001 nan 8.210 nan 0.000 0.417 363 T N 0.966 115.509 114.554 -0.019 0.000 2.951 363 T HA -0.077 4.289 4.350 0.028 0.000 0.268 363 T C 1.721 176.416 174.700 -0.008 0.000 1.073 363 T CA 1.869 63.948 62.100 -0.036 0.000 1.134 363 T CB -0.496 68.310 68.868 -0.103 0.000 0.884 363 T HN 0.680 nan 8.240 nan 0.000 0.479 364 T N -0.178 114.377 114.554 0.003 0.000 3.144 364 T HA 0.344 4.711 4.350 0.028 0.000 0.249 364 T C 0.587 175.325 174.700 0.063 0.000 1.089 364 T CA -0.310 61.808 62.100 0.029 0.000 0.989 364 T CB -0.751 68.126 68.868 0.015 0.000 0.992 364 T HN 0.285 nan 8.240 nan 0.000 0.540 365 I N 3.211 123.815 120.570 0.056 0.000 2.587 365 I HA 0.109 4.296 4.170 0.028 0.000 0.284 365 I C 1.035 177.225 176.117 0.121 0.000 1.134 365 I CA -0.281 61.068 61.300 0.081 0.000 1.410 365 I CB 0.516 38.534 38.000 0.031 0.000 1.392 365 I HN 0.249 nan 8.210 nan 0.000 0.545 366 S N 6.545 122.344 115.700 0.165 0.000 2.600 366 S HA 0.098 4.584 4.470 0.028 0.000 0.265 366 S C 1.153 175.959 174.600 0.343 0.000 1.325 366 S CA -0.476 57.878 58.200 0.258 0.000 1.002 366 S CB 0.514 63.869 63.200 0.259 0.000 0.921 366 S HN 0.549 nan 8.310 nan 0.000 0.554 367 F N 1.843 121.888 119.950 0.159 0.000 2.494 367 F HA 0.113 4.660 4.527 0.035 0.000 0.298 367 F C 1.992 177.930 175.800 0.230 0.000 1.106 367 F CA 0.180 58.336 58.000 0.261 0.000 1.452 367 F CB -0.106 39.007 39.000 0.188 0.000 1.085 367 F HN 0.473 nan 8.300 nan 0.000 0.569 368 R N 1.045 121.498 120.500 -0.080 0.000 2.148 368 R HA 0.017 4.373 4.340 0.028 0.000 0.227 368 R C 0.200 176.455 176.300 -0.074 0.000 1.103 368 R CA 0.622 56.600 56.100 -0.203 0.000 0.983 368 R CB -0.246 30.019 30.300 -0.058 0.000 0.874 368 R HN 0.207 nan 8.270 nan 0.000 0.451 369 V N 3.340 123.251 119.914 -0.004 0.000 2.407 369 V HA 0.198 4.334 4.120 0.028 0.000 0.278 369 V C -2.167 173.870 176.094 -0.095 0.000 1.037 369 V CA -2.149 60.129 62.300 -0.037 0.000 0.900 369 V CB 1.385 33.196 31.823 -0.020 0.000 0.983 369 V HN 0.010 nan 8.190 nan 0.000 0.459 370 P HA 0.364 nan 4.420 nan 0.000 0.271 370 P C -0.689 176.438 177.300 -0.287 0.000 1.218 370 P CA -0.526 62.386 63.100 -0.314 0.000 0.780 370 P CB 0.605 31.902 31.700 -0.671 0.000 0.901 371 R N 2.137 122.474 120.500 -0.271 0.000 2.393 371 R HA 0.542 4.899 4.340 0.028 0.000 0.310 371 R C -0.348 175.706 176.300 -0.410 0.000 0.968 371 R CA -0.396 55.491 56.100 -0.354 0.000 0.867 371 R CB 0.482 30.556 30.300 -0.376 0.000 1.124 371 R HN 0.461 nan 8.270 nan 0.000 0.450 372 I N 4.208 124.525 120.570 -0.421 0.000 2.354 372 I HA 0.348 4.535 4.170 0.028 0.000 0.292 372 I C -0.631 175.223 176.117 -0.437 0.000 0.989 372 I CA -0.644 60.487 61.300 -0.281 0.000 1.188 372 I CB 1.064 38.993 38.000 -0.118 0.000 1.342 372 I HN 0.359 nan 8.210 nan 0.000 0.457 373 F N 6.274 126.242 119.950 0.030 0.000 2.415 373 F HA 0.463 5.006 4.527 0.026 0.000 0.348 373 F C 0.085 175.913 175.800 0.047 0.000 1.119 373 F CA -0.760 57.269 58.000 0.050 0.000 1.069 373 F CB 1.206 40.232 39.000 0.043 0.000 1.124 373 F HN 0.136 nan 8.300 nan 0.000 0.472 374 I N 3.590 124.267 120.570 0.177 0.000 2.362 374 I HA 0.436 4.622 4.170 0.028 0.000 0.289 374 I C -0.366 175.820 176.117 0.114 0.000 0.994 374 I CA -0.826 60.546 61.300 0.120 0.000 1.158 374 I CB 1.359 39.412 38.000 0.088 0.000 1.315 374 I HN 0.520 nan 8.210 nan 0.000 0.451 375 R N 5.861 126.407 120.500 0.078 0.000 2.476 375 R HA 0.454 4.811 4.340 0.028 0.000 0.305 375 R C -0.090 176.215 176.300 0.009 0.000 0.965 375 R CA -0.148 55.974 56.100 0.038 0.000 0.867 375 R CB 0.453 30.768 30.300 0.026 0.000 1.176 375 R HN 0.549 nan 8.270 nan 0.000 0.447 376 N N 3.213 121.908 118.700 -0.009 0.000 2.725 376 N HA -0.203 4.554 4.740 0.028 0.000 0.249 376 N C 0.322 175.832 175.510 0.001 0.000 1.103 376 N CA 1.676 54.715 53.050 -0.017 0.000 0.707 376 N CB -1.056 37.411 38.487 -0.033 0.000 1.043 376 N HN 1.091 nan 8.380 nan 0.000 0.553 377 G N -2.767 106.042 108.800 0.017 0.000 2.162 377 G HA2 -0.168 3.808 3.960 0.028 0.000 0.260 377 G HA3 -0.168 3.808 3.960 0.028 0.000 0.260 377 G C 0.096 175.008 174.900 0.021 0.000 0.976 377 G CA 1.510 46.623 45.100 0.021 0.000 0.655 377 G HN 1.031 nan 8.290 nan 0.000 0.533 378 K N -0.024 120.389 120.400 0.023 0.000 2.318 378 K HA 0.884 5.221 4.320 0.028 0.000 0.249 378 K C 0.192 176.814 176.600 0.036 0.000 0.942 378 K CA -0.070 56.229 56.287 0.021 0.000 0.808 378 K CB 2.048 34.555 32.500 0.012 0.000 1.189 378 K HN 1.047 nan 8.250 nan 0.000 0.428 379 V N 2.812 122.745 119.914 0.032 0.000 2.585 379 V HA 0.095 4.231 4.120 0.028 0.000 0.296 379 V C 1.514 177.641 176.094 0.055 0.000 1.035 379 V CA 0.592 62.922 62.300 0.050 0.000 1.084 379 V CB 0.985 32.825 31.823 0.029 0.000 0.953 379 V HN 0.838 nan 8.190 nan 0.000 0.483 380 V N 1.244 121.211 119.914 0.088 0.000 3.570 380 V HA 0.475 4.612 4.120 0.028 0.000 0.257 380 V C 0.398 176.536 176.094 0.072 0.000 1.272 380 V CA 0.383 62.722 62.300 0.067 0.000 1.079 380 V CB 0.115 31.973 31.823 0.057 0.000 0.829 380 V HN 0.855 nan 8.190 nan 0.000 0.454 381 E N -0.290 119.993 120.200 0.137 0.000 2.378 381 E HA 0.568 4.934 4.350 0.028 0.000 0.283 381 E C -2.196 174.564 176.600 0.266 0.000 0.979 381 E CA -0.480 56.004 56.400 0.140 0.000 0.795 381 E CB 2.990 32.706 29.700 0.026 0.000 1.221 381 E HN 0.040 nan 8.360 nan 0.000 0.428 382 V N 4.807 124.826 119.914 0.176 0.000 2.495 382 V HA 0.506 4.643 4.120 0.028 0.000 0.298 382 V C -0.185 175.984 176.094 0.124 0.000 1.031 382 V CA -0.604 61.790 62.300 0.158 0.000 0.871 382 V CB 1.521 33.404 31.823 0.100 0.000 0.988 382 V HN 0.567 nan 8.190 nan 0.000 0.432 383 I N 4.372 125.020 120.570 0.130 0.000 2.362 383 I HA 0.425 4.612 4.170 0.028 0.000 0.289 383 I C -0.306 175.713 176.117 -0.162 0.000 0.994 383 I CA -0.326 60.960 61.300 -0.024 0.000 1.158 383 I CB 1.609 39.569 38.000 -0.067 0.000 1.315 383 I HN 0.531 nan 8.210 nan 0.000 0.451 384 N N 6.087 124.724 118.700 -0.106 0.000 2.706 384 N HA 0.227 4.983 4.740 0.028 0.000 0.240 384 N C 0.325 175.843 175.510 0.013 0.000 1.039 384 N CA -0.317 52.686 53.050 -0.079 0.000 0.888 384 N CB 0.474 38.964 38.487 0.004 0.000 1.128 384 N HN 0.440 nan 8.380 nan 0.000 0.512 385 Y N 1.730 122.065 120.300 0.058 0.000 2.315 385 Y HA -0.155 4.423 4.550 0.047 0.000 0.288 385 Y C 1.892 177.820 175.900 0.047 0.000 1.154 385 Y CA 0.753 58.913 58.100 0.101 0.000 1.229 385 Y CB 0.284 38.867 38.460 0.204 0.000 0.980 385 Y HN 0.474 nan 8.280 nan 0.000 0.540 386 L N -0.172 121.100 121.223 0.080 0.000 2.191 386 L HA -0.245 4.112 4.340 0.028 0.000 0.212 386 L C 1.757 178.681 176.870 0.090 0.000 1.103 386 L CA 0.781 55.624 54.840 0.005 0.000 0.769 386 L CB -0.541 41.475 42.059 -0.071 0.000 0.908 386 L HN 0.335 nan 8.230 nan 0.000 0.438 387 N N 0.406 119.170 118.700 0.107 0.000 2.205 387 N HA -0.179 4.578 4.740 0.028 0.000 0.186 387 N C 1.161 176.745 175.510 0.124 0.000 1.015 387 N CA 1.322 54.440 53.050 0.114 0.000 0.862 387 N CB -0.345 38.203 38.487 0.102 0.000 0.986 387 N HN 0.359 nan 8.380 nan 0.000 0.429 388 D N 0.192 120.688 120.400 0.159 0.000 2.363 388 D HA 0.075 4.732 4.640 0.028 0.000 0.226 388 D C 1.035 177.417 176.300 0.136 0.000 1.020 388 D CA 0.116 54.208 54.000 0.154 0.000 0.892 388 D CB 0.273 41.193 40.800 0.199 0.000 0.900 388 D HN 0.329 nan 8.370 nan 0.000 0.531 389 I N 0.000 120.652 120.570 0.136 0.000 2.984 389 I HA 0.000 4.187 4.170 0.028 0.000 0.288 389 I CA 0.000 61.375 61.300 0.125 0.000 1.566 389 I CB 0.000 38.084 38.000 0.140 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494